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ACROSORGANICS-ZINC02568088

 MMsINC code: MMs00014550
Type: Neutral
Formula: C7H6BrClO
SMILES:   Brc1cc(Cl)ccc1OC
InChI:   InChI=1/C7H6BrClO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.481 g/mol  logS: -3.25994  SlogP: 3.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215169  Sterimol/B1: 2.3734  Sterimol/B2: 2.37699  Sterimol/B3: 3.87828
  Sterimol/B4: 5.4283  Sterimol/L: 11.0484 
 
 Surface and Volume Properties
  Accessible surface: 353.119  Positive charged surface: 147.202  Negative charged surface: 205.918  Volume: 159.5
  Hydrophobic surface: 350.04  Hydrophilic surface: 3.079
 
 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.