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ENAMINE-ZINC04578436

 MMsINC code: MMs01548452
Type: Neutral
Formula: C12H16N2O3
SMILES:   O(C)c1cc(ccc1OC)/C(=N\NC(=O)C)/C
InChI:   InChI=1/C12H16N2O3/c1-8(13-14-9(2)15)10-5-6-11(16-3)12(7-10)17-4/h5-7H,1-4H3,(H,14,15)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.18453  SlogP: 1.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01555  Sterimol/B1: 2.08825  Sterimol/B2: 2.37626  Sterimol/B3: 2.51208
  Sterimol/B4: 8.20487  Sterimol/L: 15.6064 
 
 Surface and Volume Properties
  Accessible surface: 481.197  Positive charged surface: 345.441  Negative charged surface: 135.756  Volume: 232.375
  Hydrophobic surface: 396.79  Hydrophilic surface: 84.407
 
 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.