NCID-ZINC01733657

MMsINC code: MMs02356051

• Type: Ionized
• Formula: C₃H₄NO₃-
• SMILES: O=C([O-])CNC=O
• InChI: InChI=1/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=8.83138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.069 g/mol
• logS: 0.08432
• SlogP: -2.5177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491716
• Sterimol/B1: 2.37407
• Sterimol/B2: 2.3741
• Sterimol/B3: 2.37952
• Sterimol/B4: 3.81854
• Sterimol/L: 8.79746

Surface and Volume Properties

• Accessible surface: 250.269
• Positive charged surface: 142.652
• Negative charged surface: 107.617
• Volume: 84.125
• Hydrophobic surface: 65.1932
• Hydrophilic surface: 185.0758

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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