PUBCHEM-ZINC05761843

MMsINC code: MMs03375171

• Type: Neutral
• Formula: C₁₈H₃₀O₃
• SMILES: O1C(CCCCCCCC(O)=O)C1C\C=C\C\C=C\CC
• InChI: InChI=1/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)/b4-3+,10-7+/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=18.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.435 g/mol
• logS: -4.77606
• SlogP: 4.8717
• Reactive groups: 1

Topological Properties

• Globularity: 0.0274934
• Sterimol/B1: 2.05025
• Sterimol/B2: 3.08831
• Sterimol/B3: 4.02104
• Sterimol/B4: 8.29646
• Sterimol/L: 22.8912

Surface and Volume Properties

• Accessible surface: 674.089
• Positive charged surface: 492.762
• Negative charged surface: 181.326
• Volume: 328.125
• Hydrophobic surface: 490.714
• Hydrophilic surface: 183.375

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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