Compounds

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
153.75

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2303773

Name:
[3'-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-bipheShow More⌵

Mol. Formula:
C22H26O8

M.W.:
418.44

Type:
Small molecule

AlogP:
0.39

Polar Surface Area:
125.68

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2303772

Name:
2-(3'-Hydroxy-biphenyl-3-ylmethoxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-Show More⌵

Mol. Formula:
C19H22O7

M.W.:
362.38

Type:
Small molecule

AlogP:
0.38

Polar Surface Area:
119.61

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2303771

Name:
[4'-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-bipheShow More⌵

Mol. Formula:
C21H24O8

M.W.:
404.42

Type:
Small molecule

AlogP:
0.30

Polar Surface Area:
136.68

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2303770

Name:
3'-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-biphenShow More⌵

Mol. Formula:
C20H22O8

M.W.:
390.39

Type:
Small molecule

AlogP:
0.37

Polar Surface Area:
136.68

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2303769

Name:
[3'-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-bipheShow More⌵

Mol. Formula:
C21H24O8

M.W.:
404.42

Type:
Small molecule

AlogP:
0.30

Polar Surface Area:
136.68

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2303768

Name:
[3'-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-bipheShow More⌵

Mol. Formula:
C21H24O8

M.W.:
404.42

Type:
Small molecule

AlogP:
0.30

Polar Surface Area:
136.68

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2303767

Name:
[3'-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-bipheShow More⌵

Mol. Formula:
C21H24O9

M.W.:
420.41

Type:
Small molecule

AlogP:
0.13

Polar Surface Area:
145.91

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2303766

Name:
[2'-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-bipheShow More⌵

Mol. Formula:
C21H24O8

M.W.:
404.42

Type:
Small molecule

AlogP:
0.30

Polar Surface Area:
136.68

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2303765

Name:
[3,5-Dimethyl-3'-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxyShow More⌵

Mol. Formula:
C23H28O9

M.W.:
448.47

Type:
Small molecule

AlogP:
0.75

Polar Surface Area:
145.91

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2303764

Name:
[3'-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-bipheShow More⌵

Mol. Formula:
C21H24O9

M.W.:
420.41

Type:
Small molecule

AlogP:
0.13

Polar Surface Area:
145.91

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2029056

Name:
Derivative of Sulpho Lewis X (Le x)

Mol. Formula:
C48H91NaO18S

M.W.:
1011.30

12 activity values

7 unique targets

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
280.82

HBA:
17

HBD:
9

#RO5 Violations:
4

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA289883

Name:
5-[4-Carboxy-2-(4-octadecanoylamino-benzoylamino)-phenoxy]-isophthalic acid

Mol. Formula:
C40H50N2O9

M.W.:
702.84

Type:
Small molecule

AlogP:
10.03

Polar Surface Area:
179.33

HBA:
6

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA37284

Name:
4-(3-Carboxy-phenoxy)-3-(4-octadecanoylamino-benzoylamino)-benzoic acid

Mol. Formula:
C39H50N2O7

M.W.:
658.84

Type:
Small molecule

AlogP:
10.33

Polar Surface Area:
142.03

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA291255

Name:
5-{4-Carboxy-2-[3-(4-octadecanoylamino-phenyl)-3-oxo-propionylamino]-phenoxShow More⌵

Mol. Formula:
C42H52N2O10

M.W.:
744.88

Type:
Small molecule

AlogP:
9.98

Polar Surface Area:
196.40

HBA:
7

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA284929

Name:
4-Methylcarbamoyl-4-[2-(2-tetradecyl-hexadecanoylamino)-3-(3,4,5-trihydroxyShow More⌵

Mol. Formula:
C45H85N3O10

M.W.:
828.19