NCID-ZINC05706716

MMsINC code: MMs02487444

• Type: Neutral
• Formula: C₃₁H₃₅N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)N(C(CCCCN)C(=O)NC(Cc1ccccc1)C(O)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C31H35N3O7/c32-19-11-10-18-27(28(35)33-26(29(36)37)20-23-12-4-1-5-13-23)34(30(38)40-21-24-14-6-2-7-15-24)31(39)41-22-25-16-8-3-9-17-25/h1-9,12-17,26-27H,10-11,18-22,32H2,(H,33,35)(H,36,37)/t26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=84.8565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.635 g/mol
• logS: -6.02832
• SlogP: 4.80447
• Reactive groups: 0

Topological Properties

• Globularity: 0.387322
• Sterimol/B1: 2.48987
• Sterimol/B2: 6.42238
• Sterimol/B3: 6.52891
• Sterimol/B4: 13.337
• Sterimol/L: 17.3386

Surface and Volume Properties

• Accessible surface: 895.499
• Positive charged surface: 567.372
• Negative charged surface: 328.126
• Volume: 539.25
• Hydrophobic surface: 704.225
• Hydrophilic surface: 191.274

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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