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KEYORGANICS-ZINC04108764

 MMsINC code: MMs02124202
Type: Neutral
Formula: C8H8ClNO3
SMILES:   ClCCOc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H8ClNO3/c9-5-6-13-8-4-2-1-3-7(8)10(11)12/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.609 g/mol  logS: -2.99077  SlogP: 2.2124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369403  Sterimol/B1: 2.48346  Sterimol/B2: 3.41952  Sterimol/B3: 3.46865
  Sterimol/B4: 5.85108  Sterimol/L: 11.1362 
 
 Surface and Volume Properties
  Accessible surface: 376.467  Positive charged surface: 174.237  Negative charged surface: 202.23  Volume: 170.75
  Hydrophobic surface: 238.591  Hydrophilic surface: 137.876
 
 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.