ASINEX-ZINC00930901

MMsINC code: MMs00224618

• Type: Neutral
• Formula: C₃₁H₃₄N₂O₇
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1cc(OC)cc(OC)c1)cccc2
• InChI: InChI=1/C31H34N2O7/c1-37-24-16-22(17-25(18-24)38-2)33(31(36)28-19-39-26-10-6-7-11-27(26)40-28)29(20-12-14-23(34)15-13-20)30(35)32-21-8-4-3-5-9-21/h6-7,10-18,21,28-29,34H,3-5,8-9,19H2,1-2H3,(H,32,35)/t28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=187.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.62 g/mol
• logS: -6.67534
• SlogP: 4.8681
• Reactive groups: 0

Topological Properties

• Globularity: 0.15246
• Sterimol/B1: 2.38178
• Sterimol/B2: 4.24101
• Sterimol/B3: 6.60462
• Sterimol/B4: 12.7684
• Sterimol/L: 17.9826

Surface and Volume Properties

• Accessible surface: 834.273
• Positive charged surface: 602.968
• Negative charged surface: 231.306
• Volume: 514.625
• Hydrophobic surface: 700.242
• Hydrophilic surface: 134.031

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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