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CHEMBRIDGE-ZINC04833406

 MMsINC code: MMs00795586
Type: Neutral
Formula: C19H22N2O5
SMILES:   O(C(C(O\N=C(/N)\c1cc(OC)c(OC)cc1)=O)C)c1ccccc1C
InChI:   InChI=1/C19H22N2O5/c1-12-7-5-6-8-15(12)25-13(2)19(22)26-21-18(20)14-9-10-16(23-3)17(11-14)24-4/h5-11,13H,1-4H3,(H2,20,21)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -4.59349  SlogP: 2.64322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218874  Sterimol/B1: 2.38426  Sterimol/B2: 3.26257  Sterimol/B3: 3.8615
  Sterimol/B4: 7.14381  Sterimol/L: 19.3739 
 
 Surface and Volume Properties
  Accessible surface: 658.479  Positive charged surface: 451.853  Negative charged surface: 206.626  Volume: 343.25
  Hydrophobic surface: 519.883  Hydrophilic surface: 138.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.