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CHEMSTAR-ZINC03159906

 MMsINC code: MMs01084916
Type: Neutral
Formula: C12H8Cl3NO
SMILES:   Clc1cc(Cl)c(Cl)cc1Oc1ccc(N)cc1
InChI:   InChI=1/C12H8Cl3NO/c13-9-5-11(15)12(6-10(9)14)17-8-3-1-7(16)2-4-8/h1-6H,16H2

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Potential Energy
Epot(MMFF94)=62.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.561 g/mol  logS: -5.09134  SlogP: 5.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874815  Sterimol/B1: 2.38991  Sterimol/B2: 4.24484  Sterimol/B3: 4.51931
  Sterimol/B4: 5.39953  Sterimol/L: 13.6609 
 
 Surface and Volume Properties
  Accessible surface: 469.744  Positive charged surface: 183.924  Negative charged surface: 285.821  Volume: 234.25
  Hydrophobic surface: 407.23  Hydrophilic surface: 62.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.