ANALYTICONDISCOVERY-ZINC04236714

MMsINC code: MMs00032585

• Type: Neutral
• Formula: C₃₀H₄₀N₂O₅
• SMILES: O(C(=O)Nc1ccc(cc1)C)C1CCC2(C(CCC(O)C2CC(=O)NCc2ccccc2)C1(CO)C)C
• InChI: InChI=1/C30H40N2O5/c1-20-9-11-22(12-10-20)32-28(36)37-26-15-16-29(2)23(24(34)13-14-25(29)30(26,3)19-33)17-27(35)31-18-21-7-5-4-6-8-21/h4-12,23-26,33-34H,13-19H2,1-3H3,(H,31,35)(H,32,36)/t23-,24-,25-,26-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=212.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.659 g/mol
• logS: -5.68209
• SlogP: 5.07082
• Reactive groups: 0

Topological Properties

• Globularity: 0.0479626
• Sterimol/B1: 3.68725
• Sterimol/B2: 4.20465
• Sterimol/B3: 4.29642
• Sterimol/B4: 6.95402
• Sterimol/L: 25.2899

Surface and Volume Properties

• Accessible surface: 820.582
• Positive charged surface: 554.858
• Negative charged surface: 265.724
• Volume: 498.5
• Hydrophobic surface: 639.882
• Hydrophilic surface: 180.7

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0