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ALFAAESAR-ZINC04242145

 MMsINC code: MMs00024569
Type: Neutral
Formula: C7H4BrF3O
SMILES:   Brc1ccccc1OC(F)(F)F
InChI:   InChI=1/C7H4BrF3O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.006 g/mol  logS: -3.6646  SlogP: 3.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366869  Sterimol/B1: 2.55466  Sterimol/B2: 2.63726  Sterimol/B3: 2.63886
  Sterimol/B4: 6.78418  Sterimol/L: 10.0966 
 
 Surface and Volume Properties
  Accessible surface: 343.762  Positive charged surface: 87.2603  Negative charged surface: 256.501  Volume: 152.375
  Hydrophobic surface: 233.207  Hydrophilic surface: 110.555
 
 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.