PUBCHEM-ZINC05514863

MMsINC code: MMs03294277

• 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)=66.758 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: 0.0585397
• Sterimol/B1: 2.39787
• Sterimol/B2: 2.53968
• Sterimol/B3: 5.75454
• Sterimol/B4: 8.42992
• Sterimol/L: 21.6467

Surface and Volume Properties

• Accessible surface: 708.176
• Positive charged surface: 549.08
• Negative charged surface: 159.096
• Volume: 385.5
• Hydrophobic surface: 510.507
• Hydrophilic surface: 197.669

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