COMBIBLOCK-ZINC00334926

MMsINC code: MMs01120253

• Type: Ionized
• Formula: C₆H₄NO₃-
• SMILES: Oc1ccc(nc1)C(=O)[O-]
• InChI: InChI=1/C6H5NO3/c8-4-1-2-5(6(9)10)7-3-4/h1-3,8H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=50.0017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.102 g/mol
• logS: -0.14756
• SlogP: -0.8493
• Reactive groups: 0

Topological Properties

• Globularity: 2.313e-07
• Sterimol/B1: 2.0972
• Sterimol/B2: 2.09756
• Sterimol/B3: 2.48492
• Sterimol/B4: 4.75988
• Sterimol/L: 9.90451

Surface and Volume Properties

• Accessible surface: 290.948
• Positive charged surface: 149.632
• Negative charged surface: 141.316
• Volume: 117.25
• Hydrophobic surface: 134.71
• Hydrophilic surface: 156.238

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