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ALFAAESAR-ZINC02545225

 MMsINC code: MMs00023500
Type: Neutral
Formula: C6H3BrF2O
SMILES:   Brc1cc(F)cc(F)c1O
InChI:   InChI=1/C6H3BrF2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8308 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: 0.0145613  Sterimol/B1: 2.15049  Sterimol/B2: 2.30735  Sterimol/B3: 2.94568
  Sterimol/B4: 5.83844  Sterimol/L: 8.68749 
 
 Surface and Volume Properties
  Accessible surface: 309.117  Positive charged surface: 100.701  Negative charged surface: 208.416  Volume: 130.875
  Hydrophobic surface: 266.009  Hydrophilic surface: 43.108
 
 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.