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ACROSORGANICS-ZINC02140828

 MMsINC code: MMs00012856
Type: Neutral
Formula: C8H6Cl2O
SMILES:   ClC(C(Cl)=O)c1ccccc1
InChI:   InChI=1/C8H6Cl2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.041 g/mol  logS: -3.27631  SlogP: 3.0929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117731  Sterimol/B1: 3.20665  Sterimol/B2: 3.59204  Sterimol/B3: 3.85797
  Sterimol/B4: 4.24028  Sterimol/L: 10.8865 
 
 Surface and Volume Properties
  Accessible surface: 353.585  Positive charged surface: 109.555  Negative charged surface: 244.03  Volume: 158.25
  Hydrophobic surface: 188.564  Hydrophilic surface: 165.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.