PUBCHEM-ZINC03870023

MMsINC code: MMs03079173

• Type: Ionized
• Formula: C₄H₆NO₃-
• SMILES: O=C([O-])C(N)CC=O
• InChI: InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=26.0302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.096 g/mol
• logS: 0.54734
• SlogP: -2.3474
• Reactive groups: 1

Topological Properties

• Globularity: 0.202318
• Sterimol/B1: 2.56418
• Sterimol/B2: 3.23138
• Sterimol/B3: 3.35318
• Sterimol/B4: 3.96904
• Sterimol/L: 9.02051

Surface and Volume Properties

• Accessible surface: 270.538
• Positive charged surface: 147.978
• Negative charged surface: 122.559
• Volume: 101.875
• Hydrophobic surface: 71.5714
• Hydrophilic surface: 198.9666

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