PUBCHEM-ZINC05157273

MMsINC code: MMs03213734

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=8.87934 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: 0.185883
• Sterimol/B1: 2.22225
• Sterimol/B2: 2.38314
• Sterimol/B3: 3.42815
• Sterimol/B4: 4.64982
• Sterimol/L: 9.42199

Surface and Volume Properties

• Accessible surface: 282.145
• Positive charged surface: 124.979
• Negative charged surface: 157.166
• Volume: 103.625
• Hydrophobic surface: 80.7501
• Hydrophilic surface: 201.3949

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