NCID-ZINC01671836

MMsINC code: MMs02307931

• Type: Ionized
• Formula: C₆H₆NO₄-
• SMILES: O=C1NC(=O)CC(C1)C(=O)[O-]
• InChI: InChI=1/C6H7NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h3H,1-2H2,(H,10,11)(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=-8.74707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.117 g/mol
• logS: -0.07587
• SlogP: -2.2109
• Reactive groups: 0

Topological Properties

• Globularity: 0.145687
• Sterimol/B1: 2.61741
• Sterimol/B2: 2.67063
• Sterimol/B3: 3.11295
• Sterimol/B4: 5.39497
• Sterimol/L: 9.00723

Surface and Volume Properties

• Accessible surface: 299.767
• Positive charged surface: 149.259
• Negative charged surface: 150.508
• Volume: 124.75
• Hydrophobic surface: 89.319
• Hydrophilic surface: 210.448

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