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ALFAAESAR-ZINC02574965

 MMsINC code: MMs00024027
Type: Neutral
Formula: C7H5BrF2O
SMILES:   Brc1cc(OC)c(F)c(F)c1
InChI:   InChI=1/C7H5BrF2O/c1-11-6-3-4(8)2-5(9)7(6)10/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1923 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: 0.0222808  Sterimol/B1: 2.37397  Sterimol/B2: 2.37515  Sterimol/B3: 4.16853
  Sterimol/B4: 5.4339  Sterimol/L: 9.8497 
 
 Surface and Volume Properties
  Accessible surface: 340.949  Positive charged surface: 146.669  Negative charged surface: 194.28  Volume: 150.75
  Hydrophobic surface: 332.082  Hydrophilic surface: 8.867
 
 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.