PUBCHEM-ZINC06361201

MMsINC code: MMs03686778

• Type: Ionized
• Formula: C₅H₈NO₂-
• SMILES: O=C([O-])/C(=N/C)/CC
• InChI: InChI=1/C5H9NO2/c1-3-4(6-2)5(7)8/h3H2,1-2H3,(H,7,8)/p-1/b6-4+

Potential Energy
Epot(MMFF94)=40.9179 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.124 g/mol
• logS: -0.48208
• SlogP: -0.7829
• Reactive groups: 0

Topological Properties

• Globularity: 0.201772
• Sterimol/B1: 2.22955
• Sterimol/B2: 2.42868
• Sterimol/B3: 3.32943
• Sterimol/B4: 6.26213
• Sterimol/L: 8.67308

Surface and Volume Properties

• Accessible surface: 286.289
• Positive charged surface: 182.916
• Negative charged surface: 103.373
• Volume: 112.5
• Hydrophobic surface: 162.619
• Hydrophilic surface: 123.67

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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