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OAKWOOD-ZINC02541333

 MMsINC code: MMs02545601
Type: Neutral
Formula: C8H6BrF3O
SMILES:   Brc1ccc(cc1CO)C(F)(F)F
InChI:   InChI=1/C8H6BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3,13H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.033 g/mol  logS: -3.30284  SlogP: 3.5381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046491  Sterimol/B1: 2.63772  Sterimol/B2: 2.63942  Sterimol/B3: 3.68804
  Sterimol/B4: 4.78346  Sterimol/L: 9.75267 
 
 Surface and Volume Properties
  Accessible surface: 363.711  Positive charged surface: 119.825  Negative charged surface: 243.886  Volume: 169.25
  Hydrophobic surface: 206.859  Hydrophilic surface: 156.852
 
 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.