IFLAB-ZINC00151253

MMsINC code: MMs01976346

• Type: Ionized
• Formula: C₆H₄NO₃-
• SMILES: O=C1C=C(NC=C1)C(=O)[O-]
• InChI: InChI=1/C6H5NO3/c8-4-1-2-7-5(3-4)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=26.3853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.102 g/mol
• logS: -0.9379
• SlogP: -1.6938
• Reactive groups: 1

Topological Properties

• Globularity: 2.94092e-08
• Sterimol/B1: 2.09704
• Sterimol/B2: 2.09748
• Sterimol/B3: 3.58208
• Sterimol/B4: 4.10396
• Sterimol/L: 9.35445

Surface and Volume Properties

• Accessible surface: 283.139
• Positive charged surface: 113.463
• Negative charged surface: 169.676
• Volume: 116
• Hydrophobic surface: 126.358
• Hydrophilic surface: 156.781

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