PUBCHEM-ZINC05550743

MMsINC code: MMs03304557

• Type: Neutral
• Formula: C₂₀H₃₄O₄
• SMILES: OC1CCC(\C=C\C(O)CCCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-19,21-22H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4+,14-12+/t16-,17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=38.9193 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.488 g/mol
• logS: -3.44065
• SlogP: 4.0721
• Reactive groups: 0

Topological Properties

• Globularity: 0.0421273
• Sterimol/B1: 3.30103
• Sterimol/B2: 3.52274
• Sterimol/B3: 4.90152
• Sterimol/B4: 8.14752
• Sterimol/L: 20.4565

Surface and Volume Properties

• Accessible surface: 704.588
• Positive charged surface: 539.124
• Negative charged surface: 165.464
• Volume: 364
• Hydrophobic surface: 490.055
• Hydrophilic surface: 214.533

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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