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APOLLO-ZINC02243329

 MMsINC code: MMs00051221
Type: Neutral
Formula: C7H4BrF3O
SMILES:   Brc1cc(F)c(CO)c(F)c1F
InChI:   InChI=1/C7H4BrF3O/c8-4-1-5(9)3(2-12)6(10)7(4)11/h1,12H,2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.006 g/mol  logS: -3.13123  SlogP: 2.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512685  Sterimol/B1: 2.33983  Sterimol/B2: 2.62711  Sterimol/B3: 2.77041
  Sterimol/B4: 5.10167  Sterimol/L: 11.175 
 
 Surface and Volume Properties
  Accessible surface: 344.602  Positive charged surface: 129.902  Negative charged surface: 214.7  Volume: 151.75
  Hydrophobic surface: 281.654  Hydrophilic surface: 62.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.