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IBS-ZINC06755178

 MMsINC code: MMs01967685
Type: Neutral
Formula: C22H23NO5
SMILES:   o1nc(C)c(c1-c1ccc(OCC(C)=C)cc1O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H23NO5/c1-13(2)12-27-16-7-8-17(18(24)11-16)22-21(14(3)23-28-22)15-6-9-19(25-4)20(10-15)26-5/h6-11,24H,1,12H2,2-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -5.46855  SlogP: 4.99472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101652  Sterimol/B1: 3.13303  Sterimol/B2: 3.97695  Sterimol/B3: 5.68072
  Sterimol/B4: 9.40208  Sterimol/L: 16.1597 
 
 Surface and Volume Properties
  Accessible surface: 672.231  Positive charged surface: 463.523  Negative charged surface: 208.708  Volume: 368.75
  Hydrophobic surface: 537.237  Hydrophilic surface: 134.994
 
 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.