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ACROSORGANICS-ZINC01686935

 MMsINC code: MMs00010918
Type: Neutral
Formula: C12H9NO3
SMILES:   O(c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.208 g/mol  logS: -3.95782  SlogP: 3.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112212  Sterimol/B1: 3.04115  Sterimol/B2: 3.58853  Sterimol/B3: 3.68062
  Sterimol/B4: 4.7911  Sterimol/L: 13.4567 
 
 Surface and Volume Properties
  Accessible surface: 412.013  Positive charged surface: 187.109  Negative charged surface: 224.904  Volume: 195.875
  Hydrophobic surface: 329.938  Hydrophilic surface: 82.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.