IBS-ZINC02093623

MMsINC code: MMs01782935

• Type: Neutral
• Formula: C₃₄H₃₄N₂O₆
• SMILES: O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OC(=O)C(NC(OC(C)(C)C)=O)Cc1c3c([nH]c1)cccc3)cc(c2)C
• InChI: InChI=1/C34H34N2O6/c1-20-15-28-30(21(2)25(31(37)40-28)17-22-11-7-6-8-12-22)29(16-20)41-32(38)27(36-33(39)42-34(3,4)5)18-23-19-35-26-14-10-9-13-24(23)26/h6-16,19,27,35H,17-18H2,1-5H3,(H,36,39)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=184.174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.654 g/mol
• logS: -9.11073
• SlogP: 6.45286
• Reactive groups: 0

Topological Properties

• Globularity: 0.196376
• Sterimol/B1: 2.41252
• Sterimol/B2: 2.423
• Sterimol/B3: 9.34908
• Sterimol/B4: 10.5111
• Sterimol/L: 19.4727

Surface and Volume Properties

• Accessible surface: 846.799
• Positive charged surface: 506.436
• Negative charged surface: 337.021
• Volume: 540.875
• Hydrophobic surface: 664.617
• Hydrophilic surface: 182.182

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0