NCID-ZINC04887336

MMsINC code: MMs02412694

• Type: Ionized
• Formula: C₂H₄NO₃-
• SMILES: O=C([O-])CNO
• InChI: InChI=1/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=32.1418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.058 g/mol
• logS: 0.65842
• SlogP: -2.2849
• Reactive groups: 0

Topological Properties

• Globularity: 0.0868528
• Sterimol/B1: 2.38317
• Sterimol/B2: 2.49225
• Sterimol/B3: 2.53188
• Sterimol/B4: 3.84356
• Sterimol/L: 8.3829

Surface and Volume Properties

• Accessible surface: 228.486
• Positive charged surface: 121.245
• Negative charged surface: 107.242
• Volume: 70.25
• Hydrophobic surface: 49.1425
• Hydrophilic surface: 179.3435

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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