NANOSIN-ZINC04258117

MMsINC code: MMs02205696

• Type: Neutral
• Formula: C₃₂H₄₃N₃O₆
• SMILES: O(C(C)(C)C)C(=O)C(NC(=O)C(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36)/t25-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=135.709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.711 g/mol
• logS: -7.17795
• SlogP: 4.65407
• Reactive groups: 0

Topological Properties

• Globularity: 0.113473
• Sterimol/B1: 3.34971
• Sterimol/B2: 4.32402
• Sterimol/B3: 6.14222
• Sterimol/B4: 10.9833
• Sterimol/L: 23.0218

Surface and Volume Properties

• Accessible surface: 961.314
• Positive charged surface: 637.098
• Negative charged surface: 324.216
• Volume: 569.5
• Hydrophobic surface: 794.137
• Hydrophilic surface: 167.177

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0