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PUBCHEM-ZINC06845642

 MMsINC code: MMs03873314
Type: Neutral
Formula: C19H22N2O5
SMILES:   O(C)c1cc(ccc1OC)/C(=N/OC(=O)C(Oc1ccc(cc1)C)C)/N
InChI:   InChI=1/C19H22N2O5/c1-12-5-8-15(9-6-12)25-13(2)19(22)26-21-18(20)14-7-10-16(23-3)17(11-14)24-4/h5-11,13H,1-4H3,(H2,20,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -4.90694  SlogP: 2.64322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208469  Sterimol/B1: 2.55714  Sterimol/B2: 4.7073  Sterimol/B3: 4.83287
  Sterimol/B4: 5.14326  Sterimol/L: 20.6962 
 
 Surface and Volume Properties
  Accessible surface: 661.229  Positive charged surface: 452.494  Negative charged surface: 208.735  Volume: 342.5
  Hydrophobic surface: 517.525  Hydrophilic surface: 143.704
 
 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.