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KEYORGANICS-ZINC01398151

 MMsINC code: MMs02104653
Type: Neutral
Formula: C17H12Cl3NO3
SMILES:   Clc1cc(Cl)c(Cl)cc1OCc1onc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H12Cl3NO3/c1-22-11-4-2-10(3-5-11)16-6-12(24-21-16)9-23-17-8-14(19)13(18)7-15(17)20/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.646 g/mol  logS: -6.65086  SlogP: 6.1558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446302  Sterimol/B1: 2.20804  Sterimol/B2: 4.3699  Sterimol/B3: 5.17368
  Sterimol/B4: 5.88551  Sterimol/L: 20.1852 
 
 Surface and Volume Properties
  Accessible surface: 616.555  Positive charged surface: 259.378  Negative charged surface: 357.177  Volume: 318.5
  Hydrophobic surface: 568.364  Hydrophilic surface: 48.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.