NCID-ZINC05493280

MMsINC code: MMs02466719

• Type: Neutral
• Formula: C₃₁H₃₀N₂O₈
• SMILES: O1C(COC(c2ccc(OCC(O)=O)cc2)(c2ccccc2)c2ccccc2)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C31H30N2O8/c1-20-17-33(30(38)32-29(20)37)27-16-25(34)26(41-27)18-40-31(21-8-4-2-5-9-21,22-10-6-3-7-11-22)23-12-14-24(15-13-23)39-19-28(35)36/h2-15,17,25-27,34H,16,18-19H2,1H3,(H,35,36)(H,32,37,38)/t25-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=141.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.587 g/mol
• logS: -5.98801
• SlogP: 3.7015
• Reactive groups: 0

Topological Properties

• Globularity: 0.292273
• Sterimol/B1: 4.76058
• Sterimol/B2: 7.19534
• Sterimol/B3: 7.34217
• Sterimol/B4: 8.08778
• Sterimol/L: 15.9335

Surface and Volume Properties

• Accessible surface: 833.456
• Positive charged surface: 486.374
• Negative charged surface: 347.082
• Volume: 512
• Hydrophobic surface: 559.075
• Hydrophilic surface: 274.381

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0