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ENAMINE-ZINC03187785

 MMsINC code: MMs01299997
Type: Tautomer
Formula: C9H8Cl2O3
SMILES:   ClC(Cl)c1ccc(OC)cc1C(O)=O
InChI:   InChI=1/C9H8Cl2O3/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,8H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.066 g/mol  logS: -2.78951  SlogP: 2.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489938  Sterimol/B1: 3.44862  Sterimol/B2: 3.54973  Sterimol/B3: 4.04669
  Sterimol/B4: 5.05891  Sterimol/L: 11.1047 
 
 Surface and Volume Properties
  Accessible surface: 399.369  Positive charged surface: 191.553  Negative charged surface: 207.817  Volume: 189.75
  Hydrophobic surface: 181.224  Hydrophilic surface: 218.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01299996
ENAMINE-ZINC03187785