PUBCHEM-ZINC05178426

MMsINC code: MMs03220867

• Type: Ionized
• Formula: C₂H₂NO₄-
• SMILES: O=C([O-])C[N+](=O)[O-]
• InChI: InChI=1/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=-7.8697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.041 g/mol
• logS: -0.60754
• SlogP: -1.987
• Reactive groups: 1

Topological Properties

• Globularity: 0.375888
• Sterimol/B1: 2.49947
• Sterimol/B2: 2.57827
• Sterimol/B3: 3.6854
• Sterimol/B4: 3.724
• Sterimol/L: 7.66761

Surface and Volume Properties

• Accessible surface: 227.749
• Positive charged surface: 59.7465
• Negative charged surface: 168.003
• Volume: 71.25
• Hydrophobic surface: 49.6915
• Hydrophilic surface: 178.0575

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