NCID-ZINC01704324

MMsINC code: MMs02333154

• Type: Ionized
• Formula: C₃H₆NO₃-
• SMILES: O=C([O-])CN(O)C
• InChI: InChI=1/C3H7NO3/c1-4(7)2-3(5)6/h7H,2H2,1H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=36.9544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.085 g/mol
• logS: 0.58284
• SlogP: -1.9427
• Reactive groups: 0

Topological Properties

• Globularity: 0.211263
• Sterimol/B1: 2.26727
• Sterimol/B2: 2.91748
• Sterimol/B3: 3.01437
• Sterimol/B4: 4.1306
• Sterimol/L: 7.83232

Surface and Volume Properties

• Accessible surface: 256.271
• Positive charged surface: 160.919
• Negative charged surface: 95.3527
• Volume: 90.125
• Hydrophobic surface: 113.243
• Hydrophilic surface: 143.028

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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