PUBCHEM-ZINC04521668

MMsINC code: MMs03127886

• Type: Ionized
• Formula: C₅H₇O₂-
• SMILES: O=C([O-])C(C=C)C
• InChI: InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=20.8832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.109 g/mol
• logS: -0.7402
• SlogP: -0.4416
• Reactive groups: 0

Topological Properties

• Globularity: 0.283926
• Sterimol/B1: 2.39359
• Sterimol/B2: 2.84295
• Sterimol/B3: 3.08839
• Sterimol/B4: 5.24687
• Sterimol/L: 8.16863

Surface and Volume Properties

• Accessible surface: 273.359
• Positive charged surface: 141.035
• Negative charged surface: 132.324
• Volume: 102
• Hydrophobic surface: 125.272
• Hydrophilic surface: 148.087

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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