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ACROSORGANICS-ZINC00056737

 MMsINC code: MMs00003298
Type: Neutral
Formula: C7H4BrF3O
SMILES:   Brc1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C7H4BrF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4766 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: 0.0339964  Sterimol/B1: 2.54825  Sterimol/B2: 2.63614  Sterimol/B3: 2.63999
  Sterimol/B4: 5.27439  Sterimol/L: 11.605 
 
 Surface and Volume Properties
  Accessible surface: 346.545  Positive charged surface: 86.5201  Negative charged surface: 260.025  Volume: 152.375
  Hydrophobic surface: 227.316  Hydrophilic surface: 119.229
 
 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.