NCID-ZINC06005198

MMsINC code: MMs02515760

• Type: Neutral
• Formula: C₃₇H₄₅N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C1(N(C(=O)C(NC(OC(C)(C)C)=O)Cc2ccccc2)C)CCCC1)Cc1ccccc1
• InChI: InChI=1/C37H45N3O6/c1-36(2,3)46-35(44)39-30(24-27-16-8-5-9-17-27)32(41)40(4)37(22-14-15-23-37)34(43)38-31(25-28-18-10-6-11-19-28)33(42)45-26-29-20-12-7-13-21-29/h5-13,16-21,30-31H,14-15,22-26H2,1-4H3,(H,38,43)(H,39,44)/t30-,31+/m0/s1

Potential Energy
Epot(MMFF94)=213.475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 627.782 g/mol
• logS: -7.85144
• SlogP: 5.63084
• Reactive groups: 0

Topological Properties

• Globularity: 0.232328
• Sterimol/B1: 5.10208
• Sterimol/B2: 6.38558
• Sterimol/B3: 6.95022
• Sterimol/B4: 8.44732
• Sterimol/L: 20.5674

Surface and Volume Properties

• Accessible surface: 941.528
• Positive charged surface: 607.453
• Negative charged surface: 334.074
• Volume: 622
• Hydrophobic surface: 832.777
• Hydrophilic surface: 108.751

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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