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ALFAAESAR-ZINC02545258

 MMsINC code: MMs00023507
Type: Neutral
Formula: C8H6F4O
SMILES:   Fc1cc(ccc1CO)C(F)(F)F
InChI:   InChI=1/C8H6F4O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3,13H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.127 g/mol  logS: -2.50743  SlogP: 2.9147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369693  Sterimol/B1: 2.37689  Sterimol/B2: 2.45913  Sterimol/B3: 2.81394
  Sterimol/B4: 5.21253  Sterimol/L: 10.6676 
 
 Surface and Volume Properties
  Accessible surface: 339.691  Positive charged surface: 140.4  Negative charged surface: 199.291  Volume: 146.75
  Hydrophobic surface: 179.284  Hydrophilic surface: 160.407
 
 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.