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PUBCHEM-ZINC02003140

 MMsINC code: MMs02844753
Type: Neutral
Formula: C12H6Cl2O2
SMILES:   Clc1c2Oc3c(Oc2ccc1Cl)cccc3
InChI:   InChI=1/C12H6Cl2O2/c13-7-5-6-10-12(11(7)14)16-9-4-2-1-3-8(9)15-10/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1993 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: 2.01587e-07  Sterimol/B1: 2.09761  Sterimol/B2: 2.09817  Sterimol/B3: 3.42513
  Sterimol/B4: 5.68924  Sterimol/L: 13.1963 
 
 Surface and Volume Properties
  Accessible surface: 422.658  Positive charged surface: 174.323  Negative charged surface: 248.336  Volume: 205.125
  Hydrophobic surface: 422.658  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.