PUBCHEM-ZINC05761929

MMsINC code: MMs03375243

• Type: Neutral
• Formula: C₁₈H₃₀O₃
• SMILES: O1C(C\C=C\CCCCCCCC(O)=O)C1C\C=C\CC
• InChI: InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3+,11-8+/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=19.8025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.435 g/mol
• logS: -4.45621
• SlogP: 4.8717
• Reactive groups: 1

Topological Properties

• Globularity: 0.0174991
• Sterimol/B1: 2.46229
• Sterimol/B2: 3.83272
• Sterimol/B3: 3.83317
• Sterimol/B4: 4.29893
• Sterimol/L: 24.9884

Surface and Volume Properties

• Accessible surface: 682.256
• Positive charged surface: 493.972
• Negative charged surface: 188.285
• Volume: 329.75
• Hydrophobic surface: 494.922
• Hydrophilic surface: 187.334

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