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OAKWOOD-ZINC04290331

 MMsINC code: MMs02550970
Type: Neutral
Formula: C7H4BrF3O
SMILES:   Brc1cc(ccc1O)C(F)(F)F
InChI:   InChI=1/C7H4BrF3O/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.006 g/mol  logS: -3.16987  SlogP: 3.485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456457  Sterimol/B1: 2.29516  Sterimol/B2: 2.53238  Sterimol/B3: 2.67959
  Sterimol/B4: 6.06465  Sterimol/L: 9.41974 
 
 Surface and Volume Properties
  Accessible surface: 341.536  Positive charged surface: 89.8705  Negative charged surface: 251.665  Volume: 149.875
  Hydrophobic surface: 194.43  Hydrophilic surface: 147.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.