PUBCHEM-ZINC05112908

MMsINC code: MMs03201316

• Type: Ionized
• Formula: C₅H₅NO₄-2
• SMILES: O=C([O-])C(=N)CCC(=O)[O-]
• InChI: InChI=1/C5H7NO4/c6-3(5(9)10)1-2-4(7)8/h6H,1-2H2,(H,7,8)(H,9,10)/p-2/b6-3-

Potential Energy
Epot(MMFF94)=39.6696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.098 g/mol
• logS: -0.39907
• SlogP: -2.71383
• Reactive groups: 1

Topological Properties

• Globularity: 0.046608
• Sterimol/B1: 2.3724
• Sterimol/B2: 2.37899
• Sterimol/B3: 3.17781
• Sterimol/B4: 3.88416
• Sterimol/L: 10.8291

Surface and Volume Properties

• Accessible surface: 299.416
• Positive charged surface: 134.405
• Negative charged surface: 165.011
• Volume: 118.25
• Hydrophobic surface: 64.172
• Hydrophilic surface: 235.244

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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