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PUBCHEM-ZINC06339880

 MMsINC code: MMs03676573
Type: Neutral
Formula: C16H10BrF3O
SMILES:   Brc1ccccc1C(=O)\C=C\c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C16H10BrF3O/c17-14-4-2-1-3-13(14)15(21)10-7-11-5-8-12(9-6-11)16(18,19)20/h1-10H/b10-7+

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Potential Energy
Epot(MMFF94)=92.6495 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: 0.00517688  Sterimol/B1: 2.16232  Sterimol/B2: 2.56018  Sterimol/B3: 2.81625
  Sterimol/B4: 6.80948  Sterimol/L: 16.1204 
 
 Surface and Volume Properties
  Accessible surface: 521.479  Positive charged surface: 166.145  Negative charged surface: 355.334  Volume: 271.375
  Hydrophobic surface: 396.648  Hydrophilic surface: 124.831
 
 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.