PUBCHEM-ZINC05115456

MMsINC code: MMs03203426

• Type: Ionized
• Formula: C₄H₆NO₂-
• SMILES: O=C([O-])\C(=N\C)\C
• InChI: InChI=1/C4H7NO2/c1-3(5-2)4(6)7/h1-2H3,(H,6,7)/p-1/b5-3+

Potential Energy
Epot(MMFF94)=42.8975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.097 g/mol
• logS: -0.28031
• SlogP: -1.173
• Reactive groups: 0

Topological Properties

• Globularity: 0.0987401
• Sterimol/B1: 2.34987
• Sterimol/B2: 2.46792
• Sterimol/B3: 3.50978
• Sterimol/B4: 3.64144
• Sterimol/L: 8.71173

Surface and Volume Properties

• Accessible surface: 264.575
• Positive charged surface: 161.08
• Negative charged surface: 103.495
• Volume: 96.75
• Hydrophobic surface: 149.876
• Hydrophilic surface: 114.699

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