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PUBCHEM-ZINC03906044

 MMsINC code: MMs03084021
Type: Neutral
Formula: C19H22N2O5
SMILES:   O(CC(O\N=C(/N)\c1cc(OC)c(OC)cc1)=O)c1ccc(cc1C)C
InChI:   InChI=1/C19H22N2O5/c1-12-5-7-15(13(2)9-12)25-11-18(22)26-21-19(20)14-6-8-16(23-3)17(10-14)24-4/h5-10H,11H2,1-4H3,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -4.7402  SlogP: 2.56314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0051294  Sterimol/B1: 2.51228  Sterimol/B2: 2.51336  Sterimol/B3: 3.84337
  Sterimol/B4: 5.69333  Sterimol/L: 20.722 
 
 Surface and Volume Properties
  Accessible surface: 670.882  Positive charged surface: 471.164  Negative charged surface: 199.718  Volume: 344.625
  Hydrophobic surface: 542.257  Hydrophilic surface: 128.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.