PUBCHEM-ZINC05158089

MMsINC code: MMs03214413

• Type: Ionized
• Formula: C₅H₅O₂-
• SMILES: O=C([O-])CC#CC
• InChI: InChI=1/C5H6O2/c1-2-3-4-5(6)7/h4H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=13.9399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 97.093 g/mol
• logS: -0.9778
• SlogP: -0.850292
• Reactive groups: 0

Topological Properties

• Globularity: 0.0926692
• Sterimol/B1: 2.74835
• Sterimol/B2: 2.8736
• Sterimol/B3: 2.95238
• Sterimol/B4: 2.95365
• Sterimol/L: 9.07672

Surface and Volume Properties

• Accessible surface: 278.321
• Positive charged surface: 127.225
• Negative charged surface: 151.096
• Volume: 97
• Hydrophobic surface: 142.286
• Hydrophilic surface: 136.035

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