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CHEMBRIDGE-ZINC02991194

 MMsINC code: MMs00747173
Type: Neutral
Formula: C17H18Cl2O3
SMILES:   Clc1c(OCCCOc2cc(OCC)ccc2)cccc1Cl
InChI:   InChI=1/C17H18Cl2O3/c1-2-20-13-6-3-7-14(12-13)21-10-5-11-22-16-9-4-8-15(18)17(16)19/h3-4,6-9,12H,2,5,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.234 g/mol  logS: -5.32792  SlogP: 5.24  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00703922  Sterimol/B1: 2.37543  Sterimol/B2: 2.37828  Sterimol/B3: 4.15057
  Sterimol/B4: 5.42235  Sterimol/L: 21.4779 
 
 Surface and Volume Properties
  Accessible surface: 618.111  Positive charged surface: 341.587  Negative charged surface: 276.524  Volume: 315.25
  Hydrophobic surface: 580.332  Hydrophilic surface: 37.779
 
 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.