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ALFAAESAR-ZINC02574964

 MMsINC code: MMs00024026
Type: Neutral
Formula: C7H5BrF2O
SMILES:   Brc1cc(F)c(OC)c(F)c1
InChI:   InChI=1/C7H5BrF2O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9012 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: 0.0501014  Sterimol/B1: 2.45132  Sterimol/B2: 2.87773  Sterimol/B3: 3.86753
  Sterimol/B4: 3.86969  Sterimol/L: 11.4543 
 
 Surface and Volume Properties
  Accessible surface: 342.773  Positive charged surface: 147.593  Negative charged surface: 195.18  Volume: 150.25
  Hydrophobic surface: 331.83  Hydrophilic surface: 10.943
 
 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.