PUBCHEM-ZINC06073719

MMsINC code: MMs03526448

• Type: Neutral
• Formula: C₃₇H₃₈N₂O₇
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C)C(=O)NC(CCC(OCc1ccccc1)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C37H38N2O7/c1-27(40)38-34(23-28-17-19-32(20-18-28)44-24-29-11-5-2-6-12-29)36(42)39-33(37(43)46-26-31-15-9-4-10-16-31)21-22-35(41)45-25-30-13-7-3-8-14-30/h2-20,33-34H,21-26H2,1H3,(H,38,40)(H,39,42)/t33-,34-/m1/s1

Potential Energy
Epot(MMFF94)=158.153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.718 g/mol
• logS: -8.02652
• SlogP: 5.86377
• Reactive groups: 1

Topological Properties

• Globularity: 0.0686462
• Sterimol/B1: 2.19635
• Sterimol/B2: 5.95816
• Sterimol/B3: 8.36065
• Sterimol/B4: 12.9146
• Sterimol/L: 25.0681

Surface and Volume Properties

• Accessible surface: 1087.22
• Positive charged surface: 642.965
• Negative charged surface: 444.253
• Volume: 609.625
• Hydrophobic surface: 945.2
• Hydrophilic surface: 142.02

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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