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PUBCHEM-ZINC05913822

 MMsINC code: MMs03442165
Type: Neutral
Formula: C17H17ClN2O2
SMILES:   Clc1cc(ccc1)C(=O)N\N=C(/CC)\c1ccc(OC)cc1
InChI:   InChI=1/C17H17ClN2O2/c1-3-16(12-7-9-15(22-2)10-8-12)19-20-17(21)13-5-4-6-14(18)11-13/h4-11H,3H2,1-2H3,(H,20,21)/b19-16-

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Potential Energy
Epot(MMFF94)=105.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.788 g/mol  logS: -4.83075  SlogP: 3.8927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494327  Sterimol/B1: 2.27946  Sterimol/B2: 2.554  Sterimol/B3: 3.7278
  Sterimol/B4: 9.94215  Sterimol/L: 14.5549 
 
 Surface and Volume Properties
  Accessible surface: 565.683  Positive charged surface: 315.391  Negative charged surface: 250.292  Volume: 299.875
  Hydrophobic surface: 478.288  Hydrophilic surface: 87.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.