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ACROSORGANICS-ZINC00157108

 MMsINC code: MMs00005564
Type: Ionized
Formula: C6H4NO3-
SMILES:   Oc1cccnc1C(=O)[O-]
InChI:   InChI=1/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1237 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: 2.39467e-08  Sterimol/B1: 2.09712  Sterimol/B2: 2.09749  Sterimol/B3: 3.54967
  Sterimol/B4: 3.93274  Sterimol/L: 9.25936 
 
 Surface and Volume Properties
  Accessible surface: 279.794  Positive charged surface: 142.31  Negative charged surface: 137.484  Volume: 116.125
  Hydrophobic surface: 147.912  Hydrophilic surface: 131.882
 
 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
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Parent related molecule:


MMs00005563
ACROSORGANICS-ZINC00157108