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ENAMINE-ZINC05168322

 MMsINC code: MMs01594461
Type: Neutral
Formula: C19H16Cl2N2O4
SMILES:   Clc1ccc(Cl)cc1OCC(=O)N(CCC#N)c1cc2OCCOc2cc1
InChI:   InChI=1/C19H16Cl2N2O4/c20-13-2-4-15(21)17(10-13)27-12-19(24)23(7-1-6-22)14-3-5-16-18(11-14)26-9-8-25-16/h2-5,10-11H,1,7-9,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.253 g/mol  logS: -5.30317  SlogP: 4.09028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558221  Sterimol/B1: 2.75631  Sterimol/B2: 5.11633  Sterimol/B3: 5.54507
  Sterimol/B4: 7.22384  Sterimol/L: 18.5205 
 
 Surface and Volume Properties
  Accessible surface: 652.108  Positive charged surface: 341.915  Negative charged surface: 310.194  Volume: 350.5
  Hydrophobic surface: 522.067  Hydrophilic surface: 130.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.