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PUBCHEM-ZINC05998566

 MMsINC code: MMs03482589
Type: Neutral
Formula: C9H7Cl3O2
SMILES:   Clc1c(C=C)c(Cl)c(Cl)c(O)c1OC
InChI:   InChI=1/C9H7Cl3O2/c1-3-4-5(10)7(12)8(13)9(14-2)6(4)11/h3,13H,1H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.512 g/mol  logS: -4.05942  SlogP: 4.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794124  Sterimol/B1: 2.35883  Sterimol/B2: 3.19739  Sterimol/B3: 3.46416
  Sterimol/B4: 7.00866  Sterimol/L: 11.2157 
 
 Surface and Volume Properties
  Accessible surface: 403.616  Positive charged surface: 189.895  Negative charged surface: 213.722  Volume: 199.625
  Hydrophobic surface: 327.116  Hydrophilic surface: 76.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.