PUBCHEM-ZINC05157126

MMsINC code: MMs03213573

• Type: Neutral
• Formula: C₄H₅NO₄
• SMILES: OC(=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)/t2-,3-/m0/s1

Potential Energy
Epot(MMFF94)=8.80383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.087 g/mol
• logS: -0.45418
• SlogP: -0.2638
• Reactive groups: 1

Topological Properties

• Globularity: 0.185857
• Sterimol/B1: 2.22237
• Sterimol/B2: 2.38319
• Sterimol/B3: 3.42731
• Sterimol/B4: 4.65026
• Sterimol/L: 9.42138

Surface and Volume Properties

• Accessible surface: 283.33
• Positive charged surface: 125.819
• Negative charged surface: 157.511
• Volume: 103.5
• Hydrophobic surface: 80.7617
• Hydrophilic surface: 202.5683

Pharmacophoric Properties

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