PUBCHEM-ZINC02010793

MMsINC code: MMs02848943

• Type: Ionized
• Formula: C₄H₄NO₂-
• SMILES: O=C([O-])C1N=C1C
• InChI: InChI=1/C4H5NO2/c1-2-3(5-2)4(6)7/h3H,1H3,(H,6,7)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=38.3048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.081 g/mol
• logS: -0.42915
• SlogP: -1.4206
• Reactive groups: 0

Topological Properties

• Globularity: 0.112866
• Sterimol/B1: 2.55152
• Sterimol/B2: 2.93707
• Sterimol/B3: 3.30856
• Sterimol/B4: 3.31826
• Sterimol/L: 8.87637

Surface and Volume Properties

• Accessible surface: 249.982
• Positive charged surface: 111.541
• Negative charged surface: 138.44
• Volume: 86.25
• Hydrophobic surface: 116.198
• Hydrophilic surface: 133.784

Pharmacophoric Properties

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