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PUBCHEM-ZINC03137050

 MMsINC code: MMs03000190
Type: Neutral
Formula: C11H10Cl2NO+
SMILES:   ClC(Cl)=C\C=C\C(=O)c1ccc[n+](c1)C
InChI:   InChI=1/C11H10Cl2NO/c1-14-7-3-4-9(8-14)10(15)5-2-6-11(12)13/h2-8H,1H3/q+1/b5-2+

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Potential Energy
Epot(MMFF94)=59.2835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.113 g/mol  logS: -2.96498  SlogP: 3.0371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0052584  Sterimol/B1: 2.10289  Sterimol/B2: 2.5132  Sterimol/B3: 2.9375
  Sterimol/B4: 5.55368  Sterimol/L: 15.4188 
 
 Surface and Volume Properties
  Accessible surface: 453.269  Positive charged surface: 221.162  Negative charged surface: 232.107  Volume: 215.75
  Hydrophobic surface: 353.296  Hydrophilic surface: 99.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.