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ALFAAESAR-ZINC02555158

 MMsINC code: MMs00023568
Type: Neutral
Formula: C8H6BrFO
SMILES:   Brc1cc(F)ccc1C(=O)C
InChI:   InChI=1/C8H6BrFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.037 g/mol  logS: -3.08252  SlogP: 2.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197628  Sterimol/B1: 2.15794  Sterimol/B2: 2.51244  Sterimol/B3: 3.59117
  Sterimol/B4: 5.63489  Sterimol/L: 10.3249 
 
 Surface and Volume Properties
  Accessible surface: 338.228  Positive charged surface: 133.327  Negative charged surface: 204.901  Volume: 155.375
  Hydrophobic surface: 310.431  Hydrophilic surface: 27.797
 
 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.