ANALYTICONDISCOVERY-ZINC04236717

MMsINC code: MMs00032586

• Type: Neutral
• Formula: C₂₇H₄₀N₂O₆
• SMILES: O(C(=O)Nc1ccc(cc1)C)C1CCC2(C(CCC(O)C2CC(=O)N2CC(O)CC2)C1(CO)C)C
• InChI: InChI=1/C27H40N2O6/c1-17-4-6-18(7-5-17)28-25(34)35-23-10-12-26(2)20(14-24(33)29-13-11-19(31)15-29)21(32)8-9-22(26)27(23,3)16-30/h4-7,19-23,30-32H,8-16H2,1-3H3,(H,28,34)/t19-,20-,21-,22+,23-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=219.812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.625 g/mol
• logS: -3.95627
• SlogP: 3.08122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0616948
• Sterimol/B1: 2.67804
• Sterimol/B2: 3.15335
• Sterimol/B3: 5.05315
• Sterimol/B4: 8.76132
• Sterimol/L: 22.2552

Surface and Volume Properties

• Accessible surface: 780.77
• Positive charged surface: 568.687
• Negative charged surface: 212.082
• Volume: 468.75
• Hydrophobic surface: 567.967
• Hydrophilic surface: 212.803

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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