PUBCHEM-ZINC05973326

MMsINC code: MMs03468850

• Type: Neutral
• Formula: C₁₈H₃₂O₄
• SMILES: O1C(CCCCC)C1C(O)\C=C/CCCCCCCC(O)=O
• InChI: InChI=1/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-/t15-,16+,18+/m0/s1

Potential Energy
Epot(MMFF94)=27.6252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.45 g/mol
• logS: -4.59572
• SlogP: 4.0665
• Reactive groups: 1

Topological Properties

• Globularity: 0.0256565
• Sterimol/B1: 2.29399
• Sterimol/B2: 2.81823
• Sterimol/B3: 4.29327
• Sterimol/B4: 8.44502
• Sterimol/L: 22.7668

Surface and Volume Properties

• Accessible surface: 687.307
• Positive charged surface: 509.98
• Negative charged surface: 177.327
• Volume: 341.875
• Hydrophobic surface: 488.319
• Hydrophilic surface: 198.988

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1