FDA-ZINC03830637

MMsINC code: MMs01726543

• Type: Neutral
• Formula: C₂₄H₃₄O₅
• SMILES: O=C1CC2C(C3CCC(C(CCC(O)=O)C)C13C)C(=O)CC1CC(=O)CCC12C
• InChI: InChI=1/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16+,17+,18-,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=182.445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.531 g/mol
• logS: -3.97486
• SlogP: 4.0733
• Reactive groups: 0

Topological Properties

• Globularity: 0.11535
• Sterimol/B1: 2.7338
• Sterimol/B2: 4.10027
• Sterimol/B3: 5.37473
• Sterimol/B4: 5.53043
• Sterimol/L: 17.4727

Surface and Volume Properties

• Accessible surface: 598.271
• Positive charged surface: 376.645
• Negative charged surface: 221.626
• Volume: 384.25
• Hydrophobic surface: 358.178
• Hydrophilic surface: 240.093

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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