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KEYORGANICS-ZINC04108763

 MMsINC code: MMs02124201
Type: Neutral
Formula: C8H8ClNO3
SMILES:   ClCCOc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H8ClNO3/c9-4-5-13-8-3-1-2-7(6-8)10(11)12/h1-3,6H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9189 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: 0.029038  Sterimol/B1: 2.51347  Sterimol/B2: 2.55635  Sterimol/B3: 3.38581
  Sterimol/B4: 6.10003  Sterimol/L: 12.4785 
 
 Surface and Volume Properties
  Accessible surface: 386.221  Positive charged surface: 169.326  Negative charged surface: 216.894  Volume: 170
  Hydrophobic surface: 229.89  Hydrophilic surface: 156.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.