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APOLLO-ZINC02584333

 MMsINC code: MMs00055620
Type: Neutral
Formula: C4H6BrF3O
SMILES:   BrC(F)C(F)(F)OCC
InChI:   InChI=1/C4H6BrF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.989 g/mol  logS: -2.11764  SlogP: 3.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110153  Sterimol/B1: 2.50486  Sterimol/B2: 2.5904  Sterimol/B3: 2.78679
  Sterimol/B4: 3.23447  Sterimol/L: 11.0492 
 
 Surface and Volume Properties
  Accessible surface: 322.056  Positive charged surface: 124.24  Negative charged surface: 197.816  Volume: 129.75
  Hydrophobic surface: 119.768  Hydrophilic surface: 202.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.