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NANOSIN-ZINC04257861
MMsINC code: MMs02205536
Type:
Ionized
Formula:
C
2
9
H
3
0
NO
8
-
SMILES:
O1C2C(OC(OC2)c2ccccc2)C(OC(C(=O)[O-])C)C(NC(=O)C)C1OCc1cc2c(
cc1)cccc2
InChI:
InChI=1/C29H31NO8/c1-17(27(32)33)36-26-24(30-18(2)31)29(34-15-19-12-13-20-8-6-7-11-22(20)14-19)37-23-16-35-28(38-25(23)26)21-9-4-3-5-10-21/h3-14,17,23-26,28-29H,15-16H2,1-2H3,(H,30,31)(H,32,33)/p-1/t17-,23-,24-,25-,26+,28+,29+/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=132.055 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 520.558 g/mol
logS: -6.53999
SlogP: 2.5857
Reactive groups: 0
Topological Properties
Globularity: 0.216647
Sterimol/B1: 2.545
Sterimol/B2: 6.25274
Sterimol/B3: 6.28142
Sterimol/B4: 8.49721
Sterimol/L: 19.1651
Surface and Volume Properties
Accessible surface: 768.943
Positive charged surface: 443.861
Negative charged surface: 314.863
Volume: 489.875
Hydrophobic surface: 641.462
Hydrophilic surface: 127.481
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Acid groups: 2
Basic groups: 0
Chiral centers: 7
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs02205535
NANOSIN-ZINC04257861