PUBCHEM-ZINC02562526

MMsINC code: MMs02901580

• Type: Ionized
• Formula: C₄H₆NO₄-
• SMILES: O(C(=O)NCC(=O)[O-])C
• InChI: InChI=1/C4H7NO4/c1-9-4(8)5-2-3(6)7/h2H2,1H3,(H,5,8)(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=-2.33715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.095 g/mol
• logS: -0.09622
• SlogP: -1.9077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0351437
• Sterimol/B1: 2.38506
• Sterimol/B2: 2.38606
• Sterimol/B3: 3.30061
• Sterimol/B4: 3.44689
• Sterimol/L: 11.0943

Surface and Volume Properties

• Accessible surface: 297.59
• Positive charged surface: 190.56
• Negative charged surface: 107.031
• Volume: 110.375
• Hydrophobic surface: 134.902
• Hydrophilic surface: 162.688

Pharmacophoric Properties

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