PUBCHEM-ZINC05157293

MMsINC code: MMs03213751

• 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)=22.2551 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: 0.249646
• Sterimol/B1: 2.4807
• Sterimol/B2: 2.51107
• Sterimol/B3: 3.4061
• Sterimol/B4: 4.95464
• Sterimol/L: 8.37775

Surface and Volume Properties

• Accessible surface: 274.42
• Positive charged surface: 136.956
• Negative charged surface: 137.464
• Volume: 102
• Hydrophobic surface: 94.2204
• Hydrophilic surface: 180.1996

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