PUBCHEM-ZINC05138196

MMsINC code: MMs03210193

• Type: Ionized
• Formula: C₄H₆NO₄-
• SMILES: O=C(N(O)CC(=O)[O-])C
• InChI: InChI=1/C4H7NO4/c1-3(6)5(9)2-4(7)8/h9H,2H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=19.0427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.095 g/mol
• logS: 0.16985
• SlogP: -2.026
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826701
• Sterimol/B1: 2.39368
• Sterimol/B2: 2.97209
• Sterimol/B3: 3.11966
• Sterimol/B4: 3.79717
• Sterimol/L: 10.0443

Surface and Volume Properties

• Accessible surface: 287.396
• Positive charged surface: 150.008
• Negative charged surface: 137.388
• Volume: 108.875
• Hydrophobic surface: 124.498
• Hydrophilic surface: 162.898

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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