PUBCHEM-ZINC05963482

MMsINC code: MMs03463867

• Type: Neutral
• Formula: C₁₈H₂₈O₃
• SMILES: O1\C(=C\C=C/CCCCCCCC(O)=O)\C1C\C=C\CC
• InChI: InChI=1/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3+,11-8-,17-14-/t16-/m0/s1

Potential Energy
Epot(MMFF94)=47.6982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.419 g/mol
• logS: -5.02388
• SlogP: 4.9969
• Reactive groups: 0

Topological Properties

• Globularity: 0.0217367
• Sterimol/B1: 2.8805
• Sterimol/B2: 3.37351
• Sterimol/B3: 3.41976
• Sterimol/B4: 7.09337
• Sterimol/L: 22.9654

Surface and Volume Properties

• Accessible surface: 676.009
• Positive charged surface: 473.647
• Negative charged surface: 202.362
• Volume: 323.625
• Hydrophobic surface: 494.123
• Hydrophilic surface: 181.886

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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