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ENAMINE-ZINC05131267

 MMsINC code: MMs01592485
Type: Neutral
Formula: C19H17ClN2O5
SMILES:   Clc1cc(cc(OC)c1O)\C=C(/C(=O)Nc1cc(OC)c(OC)cc1)\C#N
InChI:   InChI=1/C19H17ClN2O5/c1-25-15-5-4-13(9-16(15)26-2)22-19(24)12(10-21)6-11-7-14(20)18(23)17(8-11)27-3/h4-9,23H,1-3H3,(H,22,24)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.807 g/mol  logS: -4.77113  SlogP: 3.61708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012133  Sterimol/B1: 2.01246  Sterimol/B2: 2.48942  Sterimol/B3: 3.68312
  Sterimol/B4: 8.3326  Sterimol/L: 18.4101 
 
 Surface and Volume Properties
  Accessible surface: 655.792  Positive charged surface: 426.016  Negative charged surface: 229.776  Volume: 345.5
  Hydrophobic surface: 494.91  Hydrophilic surface: 160.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.