ALA3985620Name:
octyl 3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylateMol. Formula:
C21H26O7M.W.:
390.43Type:
Small moleculeAlogP:
3.84Polar Surface Area:
113.29HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
9Passes Ro3:
NQED Weighted:
0.34DETAILS
ALA3973420Name:
N-hexyl-3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxamideMol. Formula:
C19H23NO6M.W.:
361.39Type:
Small moleculeAlogP:
2.64Polar Surface Area:
116.09HBA:
6HBD:
4#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.44DETAILS
ALA3968633Name:
decyl 3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylateMol. Formula:
C23H30O7M.W.:
418.49Type:
Small moleculeAlogP:
4.62Polar Surface Area:
113.29HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
11Passes Ro3:
NQED Weighted:
0.28DETAILS
ALA3966770Name:
3,4,6-trihydroxy-1-methyl-5H-benzo[7]annulen-5-oneMol. Formula:
C12H10O4M.W.:
218.21Type:
Small moleculeAlogP:
1.63Polar Surface Area:
77.76HBA:
4HBD:
3#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
NQED Weighted:
0.59DETAILS
ALA3966320Name:
3,4,6-trihydroxy-2-methoxy-5H-benzo[7]annulen-5-oneMol. Formula:
C12H10O5M.W.:
234.21Type:
Small moleculeAlogP:
1.33Polar Surface Area:
86.99HBA:
5HBD:
3#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.65DETAILS-
Type:
Small moleculeAlogP:
1.26Polar Surface Area:
97.36HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.44DETAILS -
Type:
Small moleculeAlogP:
0.93Polar Surface Area:
165.64HBA:
12HBD:
---#RO5 Violations:
1#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.26DETAILS -
Type:
Small moleculeAlogP:
1.32Polar Surface Area:
77.76HBA:
4HBD:
3#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
NQED Weighted:
0.57DETAILS -
Type:
Small moleculeAlogP:
1.89Polar Surface Area:
113.29HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.58DETAILS - ALA3950566
Name:
4-hydroxy-5-oxo-5H-benzo[7]annulene-2,3,6-triyl triacetateMol. Formula:
C17H14O8M.W.:
346.29Type:
Small moleculeAlogP:
1.68Polar Surface Area:
116.20HBA:
8HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.66DETAILS -
Type:
Small moleculeAlogP:
2.89Polar Surface Area:
116.09HBA:
6HBD:
4#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.53DETAILS - ALA3937503
Name:
ethyl 3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylateMol. Formula:
C15H14O7M.W.:
306.27Type:
Small moleculeAlogP:
1.50Polar Surface Area:
113.29HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.58DETAILS - ALA3935646
Name:
hexyl 3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylateMol. Formula:
C19H22O7M.W.:
362.38Type:
Small moleculeAlogP:
3.06Polar Surface Area:
113.29HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.39DETAILS - ALA3932936
Name:
butyl 3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylateMol. Formula:
C17H18O7M.W.:
334.32Type:
Small moleculeAlogP:
2.28Polar Surface Area:
113.29HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.44DETAILS -
Type:
Small moleculeAlogP:
1.91Polar Surface Area:
49.33HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.55DETAILS - ALA3916747
Name:
3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-2-yl acetateMol. Formula:
C13H10O6M.W.:
262.22Type:
Small moleculeAlogP:
1.24Polar Surface Area:
104.06HBA:
6HBD:
3#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.41DETAILS - ALA3915397
Name:
methyl 3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylateMol. Formula:
C14H12O7M.W.:
292.24Type:
Small moleculeAlogP:
1.11Polar Surface Area:
113.29HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.56DETAILS - ALA3914204
Name:
N-butyl-3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxamideMol. Formula:
C17H19NO6M.W.:
333.34Type:
Small moleculeAlogP:
1.86Polar Surface Area:
116.09HBA:
6HBD:
4#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.49DETAILS - ALA3912810
Name:
3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acidMol. Formula:
C13H10O7M.W.:
278.22Type:
Small moleculeAlogP:
1.02Polar Surface Area:
124.29HBA:
6HBD:
4#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.60DETAILS -
Type:
Small moleculeAlogP:
6.18Polar Surface Area:
113.29HBA:
7HBD:
3#RO5 Violations:
1#Rotatable Bonds:
15Passes Ro3:
NQED Weighted:
0.16DETAILS
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