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NCID-ZINC01578136

 MMsINC code: MMs02236272
Type: Neutral
Formula: C17H15Cl2NO2
SMILES:   Clc1cccc(Cl)c1C1=NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C17H15Cl2NO2/c1-21-14-8-10-6-7-20-17(11(10)9-15(14)22-2)16-12(18)4-3-5-13(16)19/h3-5,8-9H,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.218 g/mol  logS: -5.30567  SlogP: 4.40407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119213  Sterimol/B1: 4.26831  Sterimol/B2: 5.08632  Sterimol/B3: 5.2405
  Sterimol/B4: 6.68575  Sterimol/L: 14.5198 
 
 Surface and Volume Properties
  Accessible surface: 534.361  Positive charged surface: 333.513  Negative charged surface: 200.848  Volume: 298.625
  Hydrophobic surface: 507.003  Hydrophilic surface: 27.358
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.