ANALYTICONDISCOVERY-ZINC04200799

MMsINC code: MMs00029549

• Type: Neutral
• Formula: C₃₅H₄₂N₆O₉
• SMILES: O(C(=O)Nc1ccccc1)C1C(NC(=O)NCCC)CC(O)(CC1OC(=O)Nc1ccccc1)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C35H42N6O9/c1-3-18-37-32(44)41-27-20-35(47,31(43)40-26(30(36)42)19-22-14-16-25(48-2)17-15-22)21-28(49-33(45)38-23-10-6-4-7-11-23)29(27)50-34(46)39-24-12-8-5-9-13-24/h4-17,26-29,47H,3,18-21H2,1-2H3,(H2,36,42)(H,38,45)(H,39,46)(H,40,43)(H2,37,41,44)/t26-,27-,28+,29+,35-/m0/s1

Potential Energy
Epot(MMFF94)=120.661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 690.754 g/mol
• logS: -6.96053
• SlogP: 3.04507
• Reactive groups: 1

Topological Properties

• Globularity: 0.109223
• Sterimol/B1: 5.41282
• Sterimol/B2: 5.44587
• Sterimol/B3: 5.58667
• Sterimol/B4: 13.4545
• Sterimol/L: 21.0906

Surface and Volume Properties

• Accessible surface: 1059.01
• Positive charged surface: 690.59
• Negative charged surface: 368.418
• Volume: 640.75
• Hydrophobic surface: 759.881
• Hydrophilic surface: 299.129

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0