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APOLLO-ZINC00161936

 MMsINC code: MMs00046454
Type: Neutral
Formula: C9H6BrF3O
SMILES:   BrCC(=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C9H6BrF3O/c10-5-8(14)6-3-1-2-4-7(6)9(11,12)13/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.044 g/mol  logS: -3.83987  SlogP: 3.5945  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477889  Sterimol/B1: 2.5492  Sterimol/B2: 2.63693  Sterimol/B3: 2.64019
  Sterimol/B4: 6.39556  Sterimol/L: 11.484 
 
 Surface and Volume Properties
  Accessible surface: 377.454  Positive charged surface: 116.427  Negative charged surface: 261.027  Volume: 179.625
  Hydrophobic surface: 180.71  Hydrophilic surface: 196.744
 
 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.