PUBCHEM-ZINC05178426

MMsINC code: MMs03220866

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

Potential Energy
Epot(MMFF94)=-1.78489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.049 g/mol
• logS: -0.34709
• SlogP: -0.6523
• Reactive groups: 1

Topological Properties

• Globularity: 0.0986917
• Sterimol/B1: 2.26631
• Sterimol/B2: 2.475
• Sterimol/B3: 2.59996
• Sterimol/B4: 3.75764
• Sterimol/L: 8.47491

Surface and Volume Properties

• Accessible surface: 233.555
• Positive charged surface: 103.113
• Negative charged surface: 130.441
• Volume: 73.75
• Hydrophobic surface: 50.3859
• Hydrophilic surface: 183.1691

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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