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APOLLO-ZINC00153631

 MMsINC code: MMs00044066
Type: Neutral
Formula: C9H6BrF3O
SMILES:   BrCC(=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7713 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: 0.0302122  Sterimol/B1: 2.37273  Sterimol/B2: 2.49554  Sterimol/B3: 2.81685
  Sterimol/B4: 5.09244  Sterimol/L: 12.7826 
 
 Surface and Volume Properties
  Accessible surface: 388.298  Positive charged surface: 110.618  Negative charged surface: 277.68  Volume: 181.625
  Hydrophobic surface: 160.45  Hydrophilic surface: 227.848
 
 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.