PUBCHEM-ZINC04531990

MMsINC code: MMs03130061

• Type: Neutral
• Formula: C₂₄H₃₄O₄
• SMILES: O=C1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1=CC(=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/h12,14,17-20H,4-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19-,20+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=165.657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.532 g/mol
• logS: -5.34279
• SlogP: 4.8144
• Reactive groups: 1

Topological Properties

• Globularity: 0.19306
• Sterimol/B1: 3.9082
• Sterimol/B2: 3.98103
• Sterimol/B3: 5.03569
• Sterimol/B4: 6.79432
• Sterimol/L: 15.356

Surface and Volume Properties

• Accessible surface: 592.089
• Positive charged surface: 381.406
• Negative charged surface: 210.683
• Volume: 382.5
• Hydrophobic surface: 379.553
• Hydrophilic surface: 212.536

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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