FDA-ZINC03830636

MMsINC code: MMs01726541

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=197.557 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: 0.18707
• Sterimol/B1: 4.30789
• Sterimol/B2: 4.60752
• Sterimol/B3: 4.73761
• Sterimol/B4: 6.69112
• Sterimol/L: 14.17

Surface and Volume Properties

• Accessible surface: 585.125
• Positive charged surface: 374.775
• Negative charged surface: 210.35
• Volume: 384
• Hydrophobic surface: 353.611
• Hydrophilic surface: 231.514

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