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PUBCHEM-ZINC00396638

 MMsINC code: MMs02673613
Type: Neutral
Formula: C13H8Cl3NO2
SMILES:   Clc1c(NC(Oc2ccc(Cl)cc2)=O)cccc1Cl
InChI:   InChI=1/C13H8Cl3NO2/c14-8-4-6-9(7-5-8)19-13(18)17-11-3-1-2-10(15)12(11)16/h1-7H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.571 g/mol  logS: -5.59899  SlogP: 5.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453657  Sterimol/B1: 2.54567  Sterimol/B2: 2.68631  Sterimol/B3: 3.46344
  Sterimol/B4: 6.46389  Sterimol/L: 16.4529 
 
 Surface and Volume Properties
  Accessible surface: 506.085  Positive charged surface: 182.106  Negative charged surface: 323.979  Volume: 254
  Hydrophobic surface: 458.066  Hydrophilic surface: 48.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.