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APOLLO-ZINC00166626

 MMsINC code: MMs00048110
Type: Neutral
Formula: C8H6BrFO
SMILES:   BrCC(=O)c1cc(F)ccc1
InChI:   InChI=1/C8H6BrFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.037 g/mol  logS: -3.0783  SlogP: 2.4033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0185921  Sterimol/B1: 2.37287  Sterimol/B2: 2.37724  Sterimol/B3: 2.85373
  Sterimol/B4: 5.12605  Sterimol/L: 11.6593 
 
 Surface and Volume Properties
  Accessible surface: 349.903  Positive charged surface: 129.093  Negative charged surface: 220.81  Volume: 158.5
  Hydrophobic surface: 225.208  Hydrophilic surface: 124.695
 
 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.