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KEYORGANICS-ZINC04105335

 MMsINC code: MMs02123144
Type: Neutral
Formula: C13H6ClF6NO
SMILES:   Clc1nc(Oc2cc(ccc2)C(F)(F)F)ccc1C(F)(F)F
InChI:   InChI=1/C13H6ClF6NO/c14-11-9(13(18,19)20)4-5-10(21-11)22-8-3-1-2-7(6-8)12(15,16)17/h1-6H

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Potential Energy
Epot(MMFF94)=61.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.638 g/mol  logS: -5.37936  SlogP: 6.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110964  Sterimol/B1: 2.83488  Sterimol/B2: 2.92421  Sterimol/B3: 4.72418
  Sterimol/B4: 5.7779  Sterimol/L: 13.3746 
 
 Surface and Volume Properties
  Accessible surface: 477.486  Positive charged surface: 133.611  Negative charged surface: 343.875  Volume: 241.375
  Hydrophobic surface: 269.357  Hydrophilic surface: 208.129
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.