PUBCHEM-ZINC05511920

MMsINC code: MMs03292478

• Type: Neutral
• Formula: C₂₂H₃₈O₆
• SMILES: OC1CC(O)C(\C=C\C(O)COCCCCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C22H38O6/c1-2-3-4-9-14-28-16-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h5,7,12-13,17-21,23-25H,2-4,6,8-11,14-16H2,1H3,(H,26,27)/b7-5+,13-12+/t17-,18-,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=69.8808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.54 g/mol
• logS: -3.17898
• SlogP: 3.0595
• Reactive groups: 0

Topological Properties

• Globularity: 0.0251642
• Sterimol/B1: 3.25207
• Sterimol/B2: 3.70453
• Sterimol/B3: 5.8017
• Sterimol/B4: 8.7244
• Sterimol/L: 23.6316

Surface and Volume Properties

• Accessible surface: 804.179
• Positive charged surface: 623.62
• Negative charged surface: 180.559
• Volume: 416.625
• Hydrophobic surface: 531.623
• Hydrophilic surface: 272.556

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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