PUBCHEM-ZINC05157293

MMsINC code: MMs03213752

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=12.4957 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: 0.4365
• Sterimol/B1: 2.5174
• Sterimol/B2: 2.89561
• Sterimol/B3: 3.38025
• Sterimol/B4: 5.20899
• Sterimol/L: 8.22055

Surface and Volume Properties

• Accessible surface: 268.983
• Positive charged surface: 100.803
• Negative charged surface: 168.18
• Volume: 100.125
• Hydrophobic surface: 83.0993
• Hydrophilic surface: 185.8837

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