PUBCHEM-ZINC05157085

MMsINC code: MMs03213531

• 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)=22.2712 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: 0.249622
• Sterimol/B1: 2.48097
• Sterimol/B2: 2.51058
• Sterimol/B3: 3.4058
• Sterimol/B4: 4.95507
• Sterimol/L: 8.37768

Surface and Volume Properties

• Accessible surface: 273.98
• Positive charged surface: 137.255
• Negative charged surface: 136.725
• Volume: 102
• Hydrophobic surface: 93.2102
• Hydrophilic surface: 180.7698

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