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APOLLO-ZINC00161943

 MMsINC code: MMs00046460
Type: Neutral
Formula: C9H6BrF3O
SMILES:   BrCC(=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C9H6BrF3O/c10-5-8(14)6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8186 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: 0.0333387  Sterimol/B1: 2.37387  Sterimol/B2: 2.56473  Sterimol/B3: 2.81603
  Sterimol/B4: 5.76023  Sterimol/L: 12.4268 
 
 Surface and Volume Properties
  Accessible surface: 388.016  Positive charged surface: 108.972  Negative charged surface: 279.044  Volume: 183.75
  Hydrophobic surface: 161.27  Hydrophilic surface: 226.746
 
 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.