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ALA1672886 Name:
3-Benzo[1,3]dioxol-5-yl-4-{3-[2-(2-{2-[2-(4-fluoro
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Mol. Formula:
C38H42FN3O12
M.W.:
751.76
Type:
Small molecule
AlogP:
4.03
Polar Surface Area:
160.31
HBA:
15
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
21
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA1672885 Name:
N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]dioxol-5-yl-2-hyd
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Mol. Formula:
C44H47FN4O14S
M.W.:
906.94
Type:
Small molecule
AlogP:
4.18
Polar Surface Area:
206.48
HBA:
17
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
24
Passes Ro3:
N
QED Weighted:
0.07
DETAILS
CLOSE
ALA1672884 Name:
N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]dioxol-5-yl-2-hyd
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Mol. Formula:
C45H49FN4O14S
M.W.:
920.97
Type:
Small molecule
AlogP:
4.52
Polar Surface Area:
197.69
HBA:
17
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
24
Passes Ro3:
N
QED Weighted:
0.07
DETAILS
CLOSE
ALA1672883 Name:
3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{4-[4-(2-
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Mol. Formula:
C46H51FN4O13
M.W.:
886.93
Type:
Small molecule
AlogP:
5.50
Polar Surface Area:
182.43
HBA:
17
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
26
Passes Ro3:
N
QED Weighted:
0.04
DETAILS
CLOSE
ALA1672882 Name:
3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{1-[2-(2-
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Mol. Formula:
C51H61FN4O17
M.W.:
1021.06
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA1672881 Name:
3-Benzo[1,3]dioxol-5-yl-4-{3-[1-(2-{2-[2-(2-fluoro
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Mol. Formula:
C38H42FN3O12
M.W.:
751.76
Type:
Small molecule
AlogP:
4.03
Polar Surface Area:
160.31
HBA:
15
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
21
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA1672880 Name:
3-Benzo[1,3]dioxol-5-yl-4-{3-(2-(2-(2-(2-fluoroeth
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Mol. Formula:
C35H39FO12
M.W.:
670.68
Type:
Small molecule
AlogP:
4.24
Polar Surface Area:
129.60
HBA:
12
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
19
Passes Ro3:
N
QED Weighted:
0.14
DETAILS
CLOSE
ALA611626 Name:
2-{4-[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-5-oxo-3-
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Mol. Formula:
C36H34O12S
M.W.:
690.72
Type:
Small molecule
AlogP:
4.70
Polar Surface Area:
145.28
HBA:
12
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.15
DETAILS
CLOSE
ALA593928 Name:
2-(5-{[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-2-(4-me
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Mol. Formula:
C36H34O12S
M.W.:
690.72
Type:
Small molecule
AlogP:
4.70
Polar Surface Area:
145.28
HBA:
12
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.15
DETAILS
CLOSE
ALA603635 Name:
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-[4-(2-bromoeth
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Mol. Formula:
C29H27BrO9
M.W.:
599.43
Type:
Small molecule
AlogP:
4.61
Polar Surface Area:
101.91
HBA:
9
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.26
DETAILS
CLOSE
ALA604286 Name:
3-Benzo[1,3]dioxol-5-yl-5-[4-(2-fluoroethoxy)pheny
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Mol. Formula:
C29H27FO9
M.W.:
538.52
Type:
Small molecule
AlogP:
4.19
Polar Surface Area:
101.91
HBA:
9
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.38
DETAILS
CLOSE
ALA594265 Name:
3-Benzo[1,3]dioxol-5-yl-4-[3-(2-bromoethoxy)-4,5-d
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Mol. Formula:
C29H27BrO9
M.W.:
599.43
Type:
Small molecule
AlogP:
4.61
Polar Surface Area:
101.91
HBA:
9
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.26
DETAILS
CLOSE
ALA594482 Name:
3-Benzo[1,3]dioxol-5-yl-4-[3-(2-fluoroethoxy)-4,5-
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Mol. Formula:
C29H27FO9
M.W.:
538.52
Type:
Small molecule
AlogP:
4.19
Polar Surface Area:
101.91
HBA:
9
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.38
DETAILS
CLOSE
ALA147510 Name:
(S)-3-{(S)-2-[(R)-2-Acetylamino-3-(4-hydroxy-pheny
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Mol. Formula:
C43H60N8O11
M.W.:
865.00
Type:
Protein
AlogP:
0.98
Polar Surface Area:
311.24
HBA:
10
HBD:
11
#RO5 Violations:
2
#Rotatable Bonds:
25
Passes Ro3:
N
QED Weighted:
0.06
DETAILS
CLOSE
ALA150719 Name:
(S)-3-{(S)-2-[(R)-2-Acetylamino-3-(1H-indol-3-yl)-
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Mol. Formula:
C45H61N9O10
M.W.:
888.04
Type:
Protein
AlogP:
1.75
Polar Surface Area:
306.80
HBA:
9
HBD:
11
#RO5 Violations:
2
#Rotatable Bonds:
25
Passes Ro3:
N
QED Weighted:
0.05
DETAILS
CLOSE
ALA147058 Name:
(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl
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Mol. Formula:
C47H59N7O11
M.W.:
898.03
Type:
Protein
AlogP:
2.48
Polar Surface Area:
285.22
HBA:
9
HBD:
10
#RO5 Violations:
2
#Rotatable Bonds:
24
Passes Ro3:
N
QED Weighted:
0.05
DETAILS
CLOSE
ALA359235 Name:
(S)-3-[(R)-2-((R)-2-Acetylamino-3-phenyl-propionyl
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Mol. Formula:
C47H59N7O10
M.W.:
882.03
Type:
Protein
AlogP:
2.78
Polar Surface Area:
264.99
HBA:
8
HBD:
9
#RO5 Violations:
2
#Rotatable Bonds:
24
Passes Ro3:
N
QED Weighted:
0.05
DETAILS
CLOSE
ALA444274 Name:
(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl
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Mol. Formula:
C47H60N8O10
M.W.:
897.04
Type:
Protein
AlogP:
1.86
Polar Surface Area:
291.01
HBA:
9
HBD:
10
#RO5 Violations:
2
#Rotatable Bonds:
26
Passes Ro3:
N
QED Weighted:
0.04
DETAILS
CLOSE
ALA347948 Name:
(R)-3-{[(R)-1-((R)-2-Acetylamino-3-phenyl-propiony
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Mol. Formula:
C43H57N7O10
M.W.:
831.97
Type:
Protein
AlogP:
2.04
Polar Surface Area:
256.20
HBA:
8
HBD:
8
#RO5 Violations:
2
#Rotatable Bonds:
21
Passes Ro3:
N
QED Weighted:
0.08
DETAILS
CLOSE
ALA433893 Name:
(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl
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Mol. Formula:
C48H61N7O10
M.W.:
896.06
Type:
Protein
AlogP:
3.17
Polar Surface Area:
264.99
HBA:
8
HBD:
9
#RO5 Violations:
2
#Rotatable Bonds:
25
Passes Ro3:
N
QED Weighted:
0.05
DETAILS
CLOSE
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