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PUBCHEM-ZINC04372800

 MMsINC code: MMs03117266
Type: Neutral
Formula: C18H16Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C\c1ccc(OCC=C)cc1
InChI:   InChI=1/C18H16Cl2N2O3/c1-2-9-24-15-6-3-13(4-7-15)11-21-22-18(23)12-25-17-8-5-14(19)10-16(17)20/h2-8,10-11H,1,9,12H2,(H,22,23)/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.243 g/mol  logS: -5.63016  SlogP: 4.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00434818  Sterimol/B1: 2.11652  Sterimol/B2: 3.10435  Sterimol/B3: 3.56141
  Sterimol/B4: 6.83678  Sterimol/L: 23.7529 
 
 Surface and Volume Properties
  Accessible surface: 667.589  Positive charged surface: 326.093  Negative charged surface: 341.496  Volume: 338.75
  Hydrophobic surface: 512.077  Hydrophilic surface: 155.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.