PUBCHEM-ZINC05157126

MMsINC code: MMs03213574

• Type: Ionized
• Formula: C₄H₄NO₄-
• SMILES: O=C([O-])C1CC1[N+](=O)[O-]
• InChI: InChI=1/C4H5NO4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)/p-1/t2-,3-/m0/s1

Potential Energy
Epot(MMFF94)=9.93896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.079 g/mol
• logS: -0.71463
• SlogP: -1.5985
• Reactive groups: 1

Topological Properties

• Globularity: 0.225315
• Sterimol/B1: 2.11822
• Sterimol/B2: 2.89691
• Sterimol/B3: 3.10343
• Sterimol/B4: 4.55028
• Sterimol/L: 9.35771

Surface and Volume Properties

• Accessible surface: 275.627
• Positive charged surface: 100.524
• Negative charged surface: 175.103
• Volume: 99.75
• Hydrophobic surface: 77.56
• Hydrophilic surface: 198.067

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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