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PUBCHEM-ZINC00895563

 MMsINC code: MMs02741670
Type: Neutral
Formula: C16H11Cl2NO2
SMILES:   Clc1cc(\N=C/2\CCC(=O)c3c\2cccc3)cc(Cl)c1O
InChI:   InChI=1/C16H11Cl2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-4,7-8,21H,5-6H2/b19-14+

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Potential Energy
Epot(MMFF94)=81.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.175 g/mol  logS: -4.93264  SlogP: 4.7963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697165  Sterimol/B1: 2.48242  Sterimol/B2: 3.57841  Sterimol/B3: 4.47827
  Sterimol/B4: 6.65831  Sterimol/L: 14.7868 
 
 Surface and Volume Properties
  Accessible surface: 514.546  Positive charged surface: 225.12  Negative charged surface: 289.426  Volume: 272.5
  Hydrophobic surface: 425.844  Hydrophilic surface: 88.702
 
 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.