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APOLLO-ZINC00152939

 MMsINC code: MMs00043881
Type: Neutral
Formula: C8H5BrF2O
SMILES:   BrCC(=O)c1cc(F)c(F)cc1
InChI:   InChI=1/C8H5BrF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.027 g/mol  logS: -3.37328  SlogP: 2.5424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181694  Sterimol/B1: 2.3731  Sterimol/B2: 2.376  Sterimol/B3: 2.52013
  Sterimol/B4: 5.45313  Sterimol/L: 11.9387 
 
 Surface and Volume Properties
  Accessible surface: 353.564  Positive charged surface: 120.689  Negative charged surface: 232.875  Volume: 160.875
  Hydrophobic surface: 229.609  Hydrophilic surface: 123.955
 
 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.