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CHEMBRIDGE-ZINC00473287

 MMsINC code: MMs00627921
Type: Neutral
Formula: C15H15Cl2NO
SMILES:   Clc1cc(ccc1Cl)\C=C\C(=O)N(CC=C)CC=C
InChI:   InChI=1/C15H15Cl2NO/c1-3-9-18(10-4-2)15(19)8-6-12-5-7-13(16)14(17)11-12/h3-8,11H,1-2,9-10H2/b8-6+

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Potential Energy
Epot(MMFF94)=46.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.197 g/mol  logS: -4.39188  SlogP: 4.2072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586021  Sterimol/B1: 2.21178  Sterimol/B2: 2.26738  Sterimol/B3: 4.09252
  Sterimol/B4: 7.35774  Sterimol/L: 15.7298 
 
 Surface and Volume Properties
  Accessible surface: 525.223  Positive charged surface: 231.446  Negative charged surface: 293.777  Volume: 282.125
  Hydrophobic surface: 395.425  Hydrophilic surface: 129.798
 
 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.