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ALFAAESAR-ZINC02574963

 MMsINC code: MMs00024025
Type: Neutral
Formula: C6H3BrF2O
SMILES:   Brc1cc(O)c(F)c(F)c1
InChI:   InChI=1/C6H3BrF2O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.989 g/mol  logS: -2.70328  SlogP: 2.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144434  Sterimol/B1: 2.14233  Sterimol/B2: 2.32508  Sterimol/B3: 3.13803
  Sterimol/B4: 5.47801  Sterimol/L: 8.90603 
 
 Surface and Volume Properties
  Accessible surface: 311.405  Positive charged surface: 100.443  Negative charged surface: 210.963  Volume: 131.875
  Hydrophobic surface: 260.511  Hydrophilic surface: 50.894
 
 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.