IBS-ZINC02092239

MMsINC code: MMs01782567

• Type: Neutral
• Formula: C₃₁H₂₇ClN₂O₆
• SMILES: Clc1cc2c(OC(=O)C=C2CCC)cc1OC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C31H27ClN2O6/c1-2-8-20-14-29(35)39-27-16-28(24(32)15-23(20)27)40-30(36)26(13-21-17-33-25-12-7-6-11-22(21)25)34-31(37)38-18-19-9-4-3-5-10-19/h3-7,9-12,14-17,26,33H,2,8,13,18H2,1H3,(H,34,37)/t26-/m0/s1

Potential Energy
Epot(MMFF94)=123.278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.018 g/mol
• logS: -9.34885
• SlogP: 6.63327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0555666
• Sterimol/B1: 3.66841
• Sterimol/B2: 4.14804
• Sterimol/B3: 6.13381
• Sterimol/B4: 8.90974
• Sterimol/L: 19.9627

Surface and Volume Properties

• Accessible surface: 836.751
• Positive charged surface: 463.096
• Negative charged surface: 370.591
• Volume: 508.75
• Hydrophobic surface: 638.539
• Hydrophilic surface: 198.212

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