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PUBCHEM-ZINC01845376

 MMsINC code: MMs02823738
Type: Neutral
Formula: C12H6Cl2O2
SMILES:   Clc1c2Oc3c(Oc2ccc1)c(Cl)ccc3
InChI:   InChI=1/C12H6Cl2O2/c13-7-3-1-5-9-11(7)16-10-6-2-4-8(14)12(10)15-9/h1-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.084 g/mol  logS: -5.59686  SlogP: 4.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68603e-07  Sterimol/B1: 2.09743  Sterimol/B2: 2.09809  Sterimol/B3: 4.33118
  Sterimol/B4: 5.88448  Sterimol/L: 12.0508 
 
 Surface and Volume Properties
  Accessible surface: 422.896  Positive charged surface: 170.098  Negative charged surface: 252.798  Volume: 209.375
  Hydrophobic surface: 422.896  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.