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PUBCHEM-ZINC01846114

 MMsINC code: MMs02824033
Type: Neutral
Formula: C19H15Cl3N2O2
SMILES:   Clc1cc(Cl)ccc1/C(/OCCOc1ccc(Cl)cc1)=C/n1ccnc1
InChI:   InChI=1/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.7 g/mol  logS: -6.05758  SlogP: 5.8945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746628  Sterimol/B1: 2.34136  Sterimol/B2: 5.79212  Sterimol/B3: 5.89694
  Sterimol/B4: 6.08907  Sterimol/L: 18.2729 
 
 Surface and Volume Properties
  Accessible surface: 642.748  Positive charged surface: 308.197  Negative charged surface: 334.551  Volume: 349.75
  Hydrophobic surface: 607.504  Hydrophilic surface: 35.244
 
 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.