CHEMBRIDGE-ZINC01832357

MMsINC code: MMs00698936

• Type: Neutral
• Formula: C₃₁H₂₆N₂O₆
• SMILES: OC(=O)c1cc(ccc1NC(=O)Cc1ccccc1)Cc1cc(C(O)=O)c(NC(=O)Cc2ccccc2)cc1
• InChI: InChI=1/C31H26N2O6/c34-28(18-20-7-3-1-4-8-20)32-26-13-11-22(16-24(26)30(36)37)15-23-12-14-27(25(17-23)31(38)39)33-29(35)19-21-9-5-2-6-10-21/h1-14,16-17H,15,18-19H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)

Potential Energy
Epot(MMFF94)=147.711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.557 g/mol
• logS: -7.50298
• SlogP: 5.03611
• Reactive groups: 0

Topological Properties

• Globularity: 0.103582
• Sterimol/B1: 2.48078
• Sterimol/B2: 3.90746
• Sterimol/B3: 6.62515
• Sterimol/B4: 9.77904
• Sterimol/L: 22.5847

Surface and Volume Properties

• Accessible surface: 858.272
• Positive charged surface: 520.396
• Negative charged surface: 337.876
• Volume: 489.5
• Hydrophobic surface: 635.206
• Hydrophilic surface: 223.066

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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