PUBCHEM-ZINC05551066

MMsINC code: MMs03304677

• Type: Neutral
• Formula: C₂₀H₃₆O₃
• SMILES: OC(CCCCC)C1CC1CC\C=C/CCCCCCC(O)=O
• InChI: InChI=1/C20H36O3/c1-2-3-10-14-19(21)18-16-17(18)13-11-8-6-4-5-7-9-12-15-20(22)23/h6,8,17-19,21H,2-5,7,9-16H2,1H3,(H,22,23)/b8-6-/t17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=39.3664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.505 g/mol
• logS: -5.62978
• SlogP: 5.3253
• Reactive groups: 0

Topological Properties

• Globularity: 0.0249926
• Sterimol/B1: 2.42173
• Sterimol/B2: 4.50152
• Sterimol/B3: 4.64253
• Sterimol/B4: 4.69913
• Sterimol/L: 25.1644

Surface and Volume Properties

• Accessible surface: 721.325
• Positive charged surface: 551.841
• Negative charged surface: 169.484
• Volume: 367.375
• Hydrophobic surface: 528.342
• Hydrophilic surface: 192.983

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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