PUBCHEM-ZINC06620283

MMsINC code: MMs03822791

• Type: Ionized
• Formula: C₃H₄NO₅-
• SMILES: OC(=O)N(O)CC(=O)[O-]
• InChI: InChI=1/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=8.41422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.067 g/mol
• logS: 0.51272
• SlogP: -1.8945
• Reactive groups: 0

Topological Properties

• Globularity: 0.16373
• Sterimol/B1: 2.11118
• Sterimol/B2: 3.4539
• Sterimol/B3: 3.48002
• Sterimol/B4: 4.01919
• Sterimol/L: 9.44999

Surface and Volume Properties

• Accessible surface: 272.738
• Positive charged surface: 129.3
• Negative charged surface: 143.437
• Volume: 96.875
• Hydrophobic surface: 43.3154
• Hydrophilic surface: 229.4226

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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