PUBCHEM-ZINC06437655

MMsINC code: MMs03728154

• Type: Neutral
• Formula: C₂₀H₃₂O₄
• SMILES: O=C1CC(C)C(C2C1CC(=CCC2)CO)(CC\C(=C\CO)\CO)C
• InChI: InChI=1/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3/b15-7+/t14-,17-,18+,20+/m1/s1

Potential Energy
Epot(MMFF94)=119.81 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.472 g/mol
• logS: -2.96914
• SlogP: 2.6278
• Reactive groups: 0

Topological Properties

• Globularity: 0.187744
• Sterimol/B1: 2.14044
• Sterimol/B2: 3.51136
• Sterimol/B3: 5.22289
• Sterimol/B4: 8.69882
• Sterimol/L: 15.7498

Surface and Volume Properties

• Accessible surface: 554.892
• Positive charged surface: 405.357
• Negative charged surface: 149.535
• Volume: 343
• Hydrophobic surface: 314.368
• Hydrophilic surface: 240.524

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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