CHEMBRIDGE-ZINC04831336

MMsINC code: MMs00794692

• Type: Neutral
• Formula: C₂₄H₃₈O₃
• SMILES: OC1CC2=CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17-,18+,19+,20-,21+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=154.839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.565 g/mol
• logS: -7.19972
• SlogP: 5.4272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0899151
• Sterimol/B1: 3.63949
• Sterimol/B2: 3.68878
• Sterimol/B3: 3.70743
• Sterimol/B4: 7.18641
• Sterimol/L: 16.3189

Surface and Volume Properties

• Accessible surface: 603.837
• Positive charged surface: 438.009
• Negative charged surface: 165.828
• Volume: 386
• Hydrophobic surface: 405.531
• Hydrophilic surface: 198.306

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1