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ENAMINE-ZINC07058698

 MMsINC code: MMs01721420
Type: Neutral
Formula: C16H9BrFNO
SMILES:   Brc1cc(ccc1F)\C=C(/C(=O)c1ccccc1)\C#N
InChI:   InChI=1/C16H9BrFNO/c17-14-9-11(6-7-15(14)18)8-13(10-19)16(20)12-4-2-1-3-5-12/h1-9H/b13-8+

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Potential Energy
Epot(MMFF94)=83.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.156 g/mol  logS: -5.73584  SlogP: 4.37808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0161348  Sterimol/B1: 2.803  Sterimol/B2: 2.84971  Sterimol/B3: 4.60438
  Sterimol/B4: 5.00721  Sterimol/L: 14.8726 
 
 Surface and Volume Properties
  Accessible surface: 498.177  Positive charged surface: 195.099  Negative charged surface: 303.078  Volume: 265.875
  Hydrophobic surface: 422.439  Hydrophilic surface: 75.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.