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APOLLO-ZINC02525239

 MMsINC code: MMs00052659
Type: Neutral
Formula: C8H5BrF2O
SMILES:   BrCC(=O)c1c(F)cccc1F
InChI:   InChI=1/C8H5BrF2O/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8092 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: 0.0186182  Sterimol/B1: 2.37336  Sterimol/B2: 2.37674  Sterimol/B3: 3.51102
  Sterimol/B4: 4.50146  Sterimol/L: 11.6356 
 
 Surface and Volume Properties
  Accessible surface: 350  Positive charged surface: 133.327  Negative charged surface: 216.673  Volume: 161
  Hydrophobic surface: 227.464  Hydrophilic surface: 122.536
 
 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.