PUBCHEM-ZINC05037455

MMsINC code: MMs03191309

• Type: Neutral
• Formula: C₂₄H₃₄O₄
• SMILES: O=C1CC2C(=C3CCC(C(CCC(O)=O)C)C13C)CCC1CC(=O)CCC12C
• InChI: InChI=1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,18,20H,4-13H2,1-3H3,(H,27,28)/t14-,15+,18+,20+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=165.008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.532 g/mol
• logS: -4.52467
• SlogP: 4.9585
• Reactive groups: 0

Topological Properties

• Globularity: 0.117918
• Sterimol/B1: 2.6687
• Sterimol/B2: 3.8736
• Sterimol/B3: 5.03221
• Sterimol/B4: 5.82495
• Sterimol/L: 18.2193

Surface and Volume Properties

• Accessible surface: 591.334
• Positive charged surface: 401.399
• Negative charged surface: 189.934
• Volume: 383.125
• Hydrophobic surface: 396.824
• Hydrophilic surface: 194.51

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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