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ACROSORGANICS-ZINC00389860

 MMsINC code: MMs00007237
Type: Neutral
Formula: C6H4BrFO
SMILES:   Brc1ccc(F)cc1O
InChI:   InChI=1/C6H4BrFO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.999 g/mol  logS: -2.4083  SlogP: 2.2938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014716  Sterimol/B1: 2.097  Sterimol/B2: 2.36069  Sterimol/B3: 4.00849
  Sterimol/B4: 4.28809  Sterimol/L: 8.38592 
 
 Surface and Volume Properties
  Accessible surface: 303.103  Positive charged surface: 112.008  Negative charged surface: 191.095  Volume: 129.5
  Hydrophobic surface: 259.274  Hydrophilic surface: 43.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.