PUBCHEM-ZINC04977734

MMsINC code: MMs03187235

• Type: Ionized
• Formula: C₄H₄NO₃-
• SMILES: O=C1NC(C1)C(=O)[O-]
• InChI: InChI=1/C4H5NO3/c6-3-1-2(5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=13.7644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.08 g/mol
• logS: -0.05016
• SlogP: -2.3752
• Reactive groups: 0

Topological Properties

• Globularity: 0.210636
• Sterimol/B1: 2.15807
• Sterimol/B2: 2.43564
• Sterimol/B3: 3.06097
• Sterimol/B4: 4.38182
• Sterimol/L: 8.50179

Surface and Volume Properties

• Accessible surface: 258.18
• Positive charged surface: 85.8207
• Negative charged surface: 112.302
• Volume: 93.125
• Hydrophobic surface: 75.3076
• Hydrophilic surface: 182.8724

Pharmacophoric Properties

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