PUBCHEM-ZINC05138783

MMsINC code: MMs03210786

• Type: Ionized
• Formula: C₄H₆NO₄-
• SMILES: O=C([O-])C(N(O)C=O)C
• InChI: InChI=1/C4H7NO4/c1-3(4(7)8)5(9)2-6/h2-3,9H,1H3,(H,7,8)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=29.0168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.095 g/mol
• logS: -0.04628
• SlogP: -2.0276
• Reactive groups: 0

Topological Properties

• Globularity: 0.381619
• Sterimol/B1: 2.50502
• Sterimol/B2: 2.51014
• Sterimol/B3: 3.69069
• Sterimol/B4: 4.78363
• Sterimol/L: 8.44667

Surface and Volume Properties

• Accessible surface: 283.796
• Positive charged surface: 143.019
• Negative charged surface: 140.777
• Volume: 108.75
• Hydrophobic surface: 79.0011
• Hydrophilic surface: 204.7949

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