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ASINEX-ZINC00245210

 MMsINC code: MMs00098337
Type: Neutral
Formula: C7H5NO4
SMILES:   OC1=CC=C([N+](=O)[O-])C=CC1=O
InChI:   InChI=1/C7H5NO4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.12 g/mol  logS: -2.08853  SlogP: 0.7278  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.65346e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 2.73902
  Sterimol/B4: 5.46642  Sterimol/L: 10.3138 
 
 Surface and Volume Properties
  Accessible surface: 311.96  Positive charged surface: 124.165  Negative charged surface: 187.795  Volume: 136
  Hydrophobic surface: 140.466  Hydrophilic surface: 171.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.