NCID-ZINC01683501

MMsINC code: MMs02317117

• Type: Ionized
• Formula: C₄H₆NO₄-
• SMILES: O=C([O-])C([NH2+]C)C(=O)[O-]
• InChI: InChI=1/C4H7NO4/c1-5-2(3(6)7)4(8)9/h2,5H,1H3,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=10.567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.095 g/mol
• logS: 0.15433
• SlogP: -4.952
• Reactive groups: 0

Topological Properties

• Globularity: 0.252097
• Sterimol/B1: 2.61214
• Sterimol/B2: 3.17853
• Sterimol/B3: 3.60322
• Sterimol/B4: 3.60531
• Sterimol/L: 8.47718

Surface and Volume Properties

• Accessible surface: 280.783
• Positive charged surface: 152.771
• Negative charged surface: 128.012
• Volume: 107.25
• Hydrophobic surface: 74.689
• Hydrophilic surface: 206.094

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 1
• 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