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KEYORGANICS-ZINC01406508

 MMsINC code: MMs02109493
Type: Neutral
Formula: C8H9ClF2N2O
SMILES:   ClC(F)(F)C(=O)NCCn1cccc1
InChI:   InChI=1/C8H9ClF2N2O/c9-8(10,11)7(14)12-3-6-13-4-1-2-5-13/h1-2,4-5H,3,6H2,(H,12,14)

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Potential Energy
Epot(MMFF94)=46.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.622 g/mol  logS: -1.41926  SlogP: 2.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778968  Sterimol/B1: 2.91282  Sterimol/B2: 3.15542  Sterimol/B3: 3.36817
  Sterimol/B4: 4.32264  Sterimol/L: 13.6384 
 
 Surface and Volume Properties
  Accessible surface: 410.505  Positive charged surface: 172.687  Negative charged surface: 237.818  Volume: 182.75
  Hydrophobic surface: 197.927  Hydrophilic surface: 212.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.