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ENAMINE-ZINC03508354

 MMsINC code: MMs01481246
Type: Neutral
Formula: C22H19NO5
SMILES:   O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)c1cc(ccc1C)C)=O
InChI:   InChI=1/C22H19NO5/c1-4-9-23-20(25)16-8-7-15(11-18(16)21(23)26)22(27)28-12-19(24)17-10-13(2)5-6-14(17)3/h4-8,10-11H,1,9,12H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.396 g/mol  logS: -5.85978  SlogP: 3.12514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128504  Sterimol/B1: 2.08074  Sterimol/B2: 2.65994  Sterimol/B3: 3.59796
  Sterimol/B4: 7.6139  Sterimol/L: 21.1772 
 
 Surface and Volume Properties
  Accessible surface: 658.419  Positive charged surface: 373.706  Negative charged surface: 284.712  Volume: 357.625
  Hydrophobic surface: 463.484  Hydrophilic surface: 194.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.