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PUBCHEM-ZINC03872945

 MMsINC code: MMs03081613
Type: Neutral
Formula: C18H14Cl4N2O
SMILES:   Clc1cccc(Cl)c1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChI:   InChI=1/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.135 g/mol  logS: -6.49871  SlogP: 7.0831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10753  Sterimol/B1: 3.32675  Sterimol/B2: 3.4182  Sterimol/B3: 3.94956
  Sterimol/B4: 8.56164  Sterimol/L: 14.6838 
 
 Surface and Volume Properties
  Accessible surface: 575.184  Positive charged surface: 261.713  Negative charged surface: 313.471  Volume: 348
  Hydrophobic surface: 539.275  Hydrophilic surface: 35.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.