PUBCHEM-ZINC05821950

MMsINC code: MMs03400977

• Type: Neutral
• Formula: C₂₂H₃₈O₅
• SMILES: OC1CC(=O)C(CCCCCCC(=O)CO)C1\C=C\CC(O)(CCCC)C
• InChI: InChI=1/C22H38O5/c1-3-4-13-22(2,27)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h9,12,18-19,21,23,26-27H,3-8,10-11,13-16H2,1-2H3/b12-9+/t18-,19-,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=68.7631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.541 g/mol
• logS: -3.29483
• SlogP: 3.342
• Reactive groups: 1

Topological Properties

• Globularity: 0.0239757
• Sterimol/B1: 2.56322
• Sterimol/B2: 3.15335
• Sterimol/B3: 3.22322
• Sterimol/B4: 9.19253
• Sterimol/L: 24.1296

Surface and Volume Properties

• Accessible surface: 756.961
• Positive charged surface: 577.509
• Negative charged surface: 179.453
• Volume: 407.25
• Hydrophobic surface: 515.718
• Hydrophilic surface: 241.243

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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