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PUBCHEM-ZINC06226895

 MMsINC code: MMs03621933
Type: Neutral
Formula: C16H10BrF3O
SMILES:   Brc1ccccc1C(=O)\C=C\c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C16H10BrF3O/c17-14-7-2-1-6-13(14)15(21)9-8-11-4-3-5-12(10-11)16(18,19)20/h1-10H/b9-8+

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Potential Energy
Epot(MMFF94)=92.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.153 g/mol  logS: -6.11045  SlogP: 5.6755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00520186  Sterimol/B1: 2.63518  Sterimol/B2: 2.64094  Sterimol/B3: 2.96267
  Sterimol/B4: 6.82831  Sterimol/L: 16.1416 
 
 Surface and Volume Properties
  Accessible surface: 522.495  Positive charged surface: 165.089  Negative charged surface: 357.407  Volume: 275.625
  Hydrophobic surface: 398.085  Hydrophilic surface: 124.41
 
 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.