PUBCHEM-ZINC05514858

MMsINC code: MMs03294270

• Type: Neutral
• Formula: C₂₁H₃₈O₄
• SMILES: OC1CC(=O)C(CCCCCCCO)C1\C=C\CC(O)(CCCC)C
• InChI: InChI=1/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3/b12-10+/t17-,18-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=52.9308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.531 g/mol
• logS: -3.28333
• SlogP: 3.7729
• Reactive groups: 0

Topological Properties

• Globularity: 0.0264418
• Sterimol/B1: 2.89337
• Sterimol/B2: 3.14189
• Sterimol/B3: 3.22749
• Sterimol/B4: 8.74942
• Sterimol/L: 23.0652

Surface and Volume Properties

• Accessible surface: 721.99
• Positive charged surface: 563.381
• Negative charged surface: 158.609
• Volume: 387.25
• Hydrophobic surface: 515.07
• Hydrophilic surface: 206.92

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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