PUBCHEM-ZINC05523584

MMsINC code: MMs03296803

• Type: Neutral
• Formula: C₂₂H₃₈O₅
• SMILES: OC1CC(O)C(\C=C\C(O)C(CCCC)(C)C)C1CC\C=C\CCC(O)=O
• InChI: InChI=1/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6-7,12-13,16-20,23-25H,4-5,8-11,14-15H2,1-3H3,(H,26,27)/b7-6+,13-12+/t16-,17-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=71.7567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.541 g/mol
• logS: -3.43988
• SlogP: 3.679
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490509
• Sterimol/B1: 3.39292
• Sterimol/B2: 3.40398
• Sterimol/B3: 4.0542
• Sterimol/B4: 9.00382
• Sterimol/L: 21.4698

Surface and Volume Properties

• Accessible surface: 734.671
• Positive charged surface: 539.828
• Negative charged surface: 194.843
• Volume: 403.125
• Hydrophobic surface: 445.382
• Hydrophilic surface: 289.289

Pharmacophoric Properties

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