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ALFAAESAR-ZINC02560117

 MMsINC code: MMs00023675
Type: Neutral
Formula: C7H3BrF2O2
SMILES:   Brc1cc2OC(F)(F)Oc2cc1
InChI:   InChI=1/C7H3BrF2O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.999 g/mol  logS: -3.54013  SlogP: 3.1905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425461  Sterimol/B1: 2.29618  Sterimol/B2: 2.91607  Sterimol/B3: 3.19
  Sterimol/B4: 4.70307  Sterimol/L: 11.0562 
 
 Surface and Volume Properties
  Accessible surface: 338.621  Positive charged surface: 87.6655  Negative charged surface: 250.955  Volume: 148.875
  Hydrophobic surface: 222.109  Hydrophilic surface: 116.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.