PUBCHEM-ZINC01849849

MMsINC code: MMs02825369

• Type: Ionized
• Formula: C₈H₁₃O₂-
• SMILES: O=C([O-])/C(=C\CCC)/CC
• InChI: InChI=1/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/p-1/b7-6-

Potential Energy
Epot(MMFF94)=7.58002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.19 g/mol
• logS: -2.23607
• SlogP: 0.8728
• Reactive groups: 0

Topological Properties

• Globularity: 0.128862
• Sterimol/B1: 2.72715
• Sterimol/B2: 3.05798
• Sterimol/B3: 3.59108
• Sterimol/B4: 4.51618
• Sterimol/L: 11.2926

Surface and Volume Properties

• Accessible surface: 356.204
• Positive charged surface: 225.914
• Negative charged surface: 130.29
• Volume: 155.625
• Hydrophobic surface: 233.967
• Hydrophilic surface: 122.237

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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