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ALFAAESAR-ZINC00153335

 MMsINC code: MMs00019942
Type: Neutral
Formula: C7H5BrF2O
SMILES:   Brc1ccc(OC(F)F)cc1
InChI:   InChI=1/C7H5BrF2O/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.016 g/mol  logS: -2.60952  SlogP: 3.4704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349414  Sterimol/B1: 2.5509  Sterimol/B2: 2.63615  Sterimol/B3: 2.63998
  Sterimol/B4: 5.28384  Sterimol/L: 11.2957 
 
 Surface and Volume Properties
  Accessible surface: 337.493  Positive charged surface: 117.208  Negative charged surface: 220.285  Volume: 149.75
  Hydrophobic surface: 250.318  Hydrophilic surface: 87.175
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.