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ALFAAESAR-ZINC02545226

 MMsINC code: MMs00023501
Type: Neutral
Formula: C7H5BrF2O
SMILES:   Brc1cc(F)c(F)cc1OC
InChI:   InChI=1/C7H5BrF2O/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.016 g/mol  logS: -3.11561  SlogP: 2.7359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222666  Sterimol/B1: 2.37407  Sterimol/B2: 2.37603  Sterimol/B3: 4.1938
  Sterimol/B4: 5.3994  Sterimol/L: 10.1286 
 
 Surface and Volume Properties
  Accessible surface: 339.641  Positive charged surface: 147.278  Negative charged surface: 192.363  Volume: 150.25
  Hydrophobic surface: 336.759  Hydrophilic surface: 2.882
 
 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.