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NCID-ZINC01614998

 MMsINC code: MMs02264767
Type: Neutral
Formula: C11H5BrF6O
SMILES:   Brc1ccc(cc1)C(=O)C=C(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C11H5BrF6O/c12-7-3-1-6(2-4-7)8(19)5-9(10(13,14)15)11(16,17)18/h1-5H

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Potential Energy
Epot(MMFF94)=38.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.052 g/mol  logS: -5.46157  SlogP: 5.5226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252113  Sterimol/B1: 2.51923  Sterimol/B2: 2.78165  Sterimol/B3: 2.84125
  Sterimol/B4: 5.21797  Sterimol/L: 14.0754 
 
 Surface and Volume Properties
  Accessible surface: 445.679  Positive charged surface: 90.1021  Negative charged surface: 355.577  Volume: 219.5
  Hydrophobic surface: 241.918  Hydrophilic surface: 203.761
 
 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.