PUBCHEM-ZINC04202447

MMsINC code: MMs03098808

• Type: Ionized
• Formula: C₄H₆NO₃-
• SMILES: O1CC(NC1)C(=O)[O-]
• InChI: InChI=1/C4H7NO3/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=30.2709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.096 g/mol
• logS: 0.38925
• SlogP: -2.3178
• Reactive groups: 0

Topological Properties

• Globularity: 0.174054
• Sterimol/B1: 2.19821
• Sterimol/B2: 2.52654
• Sterimol/B3: 2.80494
• Sterimol/B4: 4.70726
• Sterimol/L: 8.32447

Surface and Volume Properties

• Accessible surface: 263.407
• Positive charged surface: 171.189
• Negative charged surface: 92.2181
• Volume: 99
• Hydrophobic surface: 113.2
• Hydrophilic surface: 150.207

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1