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ALA5277815 Name:
1,2,6-tris-O-[3-nitropropanoyl]-beta-glucopyranose
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Mol. Formula:
C15H21N3O15
M.W.:
483.34
Type:
---
AlogP:
-2.57
Polar Surface Area:
258.01
HBA:
15
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.12
DETAILS
CLOSE
ALA1097168 Name:
1',4-dihydroxy-1,6'-dimethyl-6,7-dihydro-2,2'-bina
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Mol. Formula:
C22H16O6
M.W.:
376.36
Type:
Small molecule
AlogP:
3.56
Polar Surface Area:
108.74
HBA:
6
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.79
DETAILS
CLOSE
ALA1094243 Name:
6-hydroxy plumbagin
Mol. Formula:
C11H8O4
M.W.:
204.18
Type:
Small molecule
AlogP:
1.42
Polar Surface Area:
74.60
HBA:
4
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.63
DETAILS
CLOSE
ALA1095679 Name:
isoplumbagolone
Mol. Formula:
C11H12O3
M.W.:
192.21
Type:
Small molecule
AlogP:
1.65
Polar Surface Area:
57.53
HBA:
3
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
Y
QED Weighted:
0.66
DETAILS
CLOSE
ALA1094242 Name:
isoshinanolone
Mol. Formula:
C11H12O3
M.W.:
192.21
Type:
Small molecule
AlogP:
1.65
Polar Surface Area:
57.53
HBA:
3
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
Y
QED Weighted:
0.66
DETAILS
CLOSE
ALA1094241 Name:
3-O-methyl droserone
Mol. Formula:
C12H10O4
M.W.:
218.21
Type:
Small molecule
AlogP:
1.69
Polar Surface Area:
63.60
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.78
DETAILS
CLOSE
ALA2285738 Name:
N-(4-methoxybenzylidene)-3-cyclohexylpropionic aci
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Mol. Formula:
C17H24N2O2
M.W.:
288.39
Type:
Small molecule
AlogP:
3.51
Polar Surface Area:
50.69
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA2285737 Name:
N-(4-chlorobenzylidene)-3-cyclohexylpropionic acid
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Mol. Formula:
C16H21ClN2O
M.W.:
292.81
Type:
Small molecule
AlogP:
4.15
Polar Surface Area:
41.46
HBA:
2
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA2285736 Name:
N-(4-dimethylaminobenzylidene)-3-cyclohexylpropion
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Mol. Formula:
C18H27N3O
M.W.:
301.43
Type:
Small molecule
AlogP:
3.56
Polar Surface Area:
44.70
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA2285735 Name:
N-(4-isopropylbenzylidene)-3-cyclohexylpropionic a
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Mol. Formula:
C19H28N2O
M.W.:
300.45
Type:
Small molecule
AlogP:
4.62
Polar Surface Area:
41.46
HBA:
2
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.60
DETAILS
CLOSE
ALA2285734 Name:
N-(4-nitrobenzylidene)-3-cyclohexylpropionic acid
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Mol. Formula:
C16H21N3O3
M.W.:
303.36
Type:
Small molecule
AlogP:
3.41
Polar Surface Area:
84.60
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.50
DETAILS
CLOSE
ALA2285733 Name:
N-(Benzylidene)-3-cyclohexylpropionic acid hydrazi
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Mol. Formula:
C16H22N2O
M.W.:
258.37
Type:
Small molecule
AlogP:
3.50
Polar Surface Area:
41.46
HBA:
2
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA2285732 Name:
N-(4-methylbenzylidene)-3-cyclohexylpropionic acid
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Mol. Formula:
C17H24N2O
M.W.:
272.39
Type:
Small molecule
AlogP:
3.81
Polar Surface Area:
41.46
HBA:
2
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA2285731 Name:
N-(4-bromobenzylidene)-3-cyclohexylpropionic acid
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Mol. Formula:
C16H21BrN2O
M.W.:
337.26
Type:
Small molecule
AlogP:
4.26
Polar Surface Area:
41.46
HBA:
2
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.63
DETAILS
CLOSE
ALA2285729 Name:
N-(4-hydroxybenzylidene)-3-cyclohexylpropionic aci
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Mol. Formula:
C16H22N2O2
M.W.:
274.36
Type:
Small molecule
AlogP:
3.20
Polar Surface Area:
61.69
HBA:
3
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA5272199 Name:
1,2,3,6-tetrakis-O-[3-nitropropanoyl]-beta-glucopy
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Mol. Formula:
C18H24N4O18
M.W.:
584.40
Type:
---
AlogP:
-2.35
Polar Surface Area:
307.22
HBA:
18
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
17
Passes Ro3:
N
QED Weighted:
0.08
DETAILS
CLOSE
ALA5208874 Name:
1-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)-3-(met
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Mol. Formula:
C12H11FN4O4S
M.W.:
326.31
Type:
---
AlogP:
1.08
Polar Surface Area:
96.61
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.84
DETAILS
CLOSE
ALA5203485 Name:
1-(methylsulfonyl)-3-(5-phenyl-1,3,4-oxadiazol-2-y
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Mol. Formula:
C12H12N4O4S
M.W.:
308.32
Type:
---
AlogP:
0.94
Polar Surface Area:
96.61
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.84
DETAILS
CLOSE
Type:
---
AlogP:
3.55
Polar Surface Area:
15.79
HBA:
---
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.70
DETAILS
CLOSE
ALA5186110 Name:
1-(5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl)-3-(meth
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Mol. Formula:
C12H11BrN4O4S
M.W.:
387.22
Type:
---
AlogP:
1.70
Polar Surface Area:
96.61
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.80
DETAILS
CLOSE
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