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PUBCHEM-ZINC04551584

 MMsINC code: MMs03133045
Type: Neutral
Formula: C22H16Cl2N2O2
SMILES:   Clc1cc(ccc1)C(=O)N1N=C(CC1c1ccccc1O)c1ccc(Cl)cc1
InChI:   InChI=1/C22H16Cl2N2O2/c23-16-10-8-14(9-11-16)19-13-20(18-6-1-2-7-21(18)27)26(25-19)22(28)15-4-3-5-17(24)12-15/h1-12,20,27H,13H2/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=118.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.288 g/mol  logS: -6.63625  SlogP: 5.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114065  Sterimol/B1: 2.4538  Sterimol/B2: 4.00683  Sterimol/B3: 5.51513
  Sterimol/B4: 9.96661  Sterimol/L: 15.3383 
 
 Surface and Volume Properties
  Accessible surface: 643.455  Positive charged surface: 278.483  Negative charged surface: 364.972  Volume: 366
  Hydrophobic surface: 569.675  Hydrophilic surface: 73.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.