Compounds

Type:
Small molecule

AlogP:
-1.13

Polar Surface Area:
52.32

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.38

DETAILS

(R)-3-Aminooxetan-2-one 4-methylbenzenesulfonate

Name:
Toluene-4-sulfonate2-oxo-oxetan-3-yl-ammonium

Mol. Formula:
C10H13NO5S

M.W.:
259.28

Type:
Small molecule

AlogP:
-1.13

Polar Surface Area:
52.32

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.38

DETAILS

ALA1161821

Name:
(S)-1-carboxy-2-((S)-2-carboxy-7-methyl-2,3-dihydro-benzofuran-2-yl)-ethyl-Show More⌵

Mol. Formula:
C15H16F3NO7

M.W.:
379.29

5 activity values

Type:
Small molecule

AlogP:
0.56

Polar Surface Area:
109.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1161820

Name:
(S)-1-carboxy-2-((S)-2-carboxy-5-methyl-2,3-dihydro-benzofuran-2-yl)-ethyl-Show More⌵

Mol. Formula:
C15H16F3NO7

M.W.:
379.29

Type:
Small molecule

AlogP:
0.56

Polar Surface Area:
109.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1161819

Name:
(S)-1-carboxy-2-((R)-2-carboxy-2,3-dihydro-benzofuran-2-yl)-ethyl-ammonium Show More⌵

Mol. Formula:
C14H14F3NO7

M.W.:
365.26

3 activity values

Type:
Small molecule

AlogP:
0.25

Polar Surface Area:
109.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1161818

Name:
(S)-1-carboxy-2-((S)-2-carboxy-2,3-dihydro-benzofuran-2-yl)-ethyl-ammonium Show More⌵

Mol. Formula:
C14H14F3NO7

M.W.:
365.26

Type:
Small molecule

AlogP:
0.25

Polar Surface Area:
109.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA540067

Name:
(S)-2-Amino-3-(2,3-dioxo-3,4-dihydro-2H-quinoxalin-1-yl)-propionic acid hydShow More⌵

Mol. Formula:
C11H12ClN3O4

M.W.:
285.69

3 activity values

Type:
Small molecule

AlogP:
-0.90

Polar Surface Area:
118.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA545083

Name:
(R)-2-Amino-3-(2,3-dioxo-3,4-dihydro-2H-quinoxalin-1-yl)-propionic acid hydShow More⌵

Mol. Formula:
C11H12ClN3O4

M.W.:
285.69

3 activity values

Type:
Small molecule

AlogP:
-0.90

Polar Surface Area:
118.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA545548

Name:
(S)-2-Amino-3-(6,7-dimethyl-2,3-dioxo-3,4-dihydro-2H-quinoxalin-1-yl)-propiShow More⌵

Mol. Formula:
C13H16ClN3O4

M.W.:
313.74

3 unique targets

Type:
Small molecule

AlogP:
-0.28

Polar Surface Area:
118.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA545314

Name:
(R)-2-Amino-3-(6,7-dimethyl-2,3-dioxo-3,4-dihydro-2H-quinoxalin-1-yl)-propiShow More⌵

Mol. Formula:
C13H16ClN3O4

M.W.:
313.74

3 unique targets

Type:
Small molecule

AlogP:
-0.28

Polar Surface Area:
118.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA154535

Name:
3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-6-ium-7-carboxylate (7-Show More⌵

Mol. Formula:
C7H8N2O4

M.W.:
184.15

16 activity values

11 unique targets

Type:
Small molecule

AlogP:
-0.35

Polar Surface Area:
95.59

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA154806

Name:
2-ammonio-3-(3-hydroxy-5,6-dihydro-4H-cyclohepta[d]isoxazol-8-yl)propanoate

Mol. Formula:
C11H14N2O4

M.W.:
238.24

Type:
Small molecule

AlogP:
0.90

Polar Surface Area:
109.58

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA347581

Name:
(RS)-2-ammonio-3-(2-carboxyphenyl)propanoate

Mol. Formula:
C10H11NO4

M.W.:
209.20

Type:
Small molecule

AlogP:
0.34

Polar Surface Area:
100.62

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA153945

Name:
3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d]isoxazol-4-yl)-2-(methylammonio)prShow More⌵

Mol. Formula:
C12H16N2O4

M.W.:
252.27

Type:
Small molecule

AlogP:
1.16

Polar Surface Area:
95.59

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA154235

Name:
2-ammonio-3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d]isoxazol-4-yl)propanoate

Mol. Formula:
C11H14N2O4

M.W.:
238.24

Type:
Small molecule

AlogP:
0.90

Polar Surface Area:
109.58

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA343178

Name:
[(R)-2-(6,7-Dimethyl-2,3-dioxo-3,4-dihydro-2H-quinoxalin-1-yl)-1-hydroxymetShow More⌵

Mol. Formula:
C18H23N3O6

M.W.:
377.40

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
130.49

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA136848

Name:
(S)-2-Amino-3-(2-amino-phenylamino)-propionic acid; compound with toluene-4Show More⌵

Mol. Formula:
C16H21N3O5S

M.W.:
367.43

Type:
Small molecule

AlogP:
0.09

Polar Surface Area:
101.37

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA140402

Name:
1-((S)-2-Amino-3-hydroxy-propionyl)-6,7-dimethyl-1,4-dihydro-quinoxaline-2,Show More⌵

Mol. Formula:
C13H15N3O4

M.W.:
277.28

Type:
Small molecule

AlogP:
-0.73

Polar Surface Area:
118.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA274157

Name:
1-((R)-2-Amino-3-hydroxy-propionyl)-6,7-dimethyl-1,4-dihydro-quinoxaline-2,Show More⌵

Mol. Formula:
C13H15N3O4

M.W.:
277.28

Type:
Small molecule

AlogP:
-0.73

Polar Surface Area:
118.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA139745

Name:
[(R)-2-(6,7-Dimethyl-2,3-dioxo-3,4-dihydro-2H-quinoxalin-1-yl)-1-hydroxymetShow More⌵

Mol. Formula:
C18H25N3O5

M.W.:
363.41