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IBS-ZINC05353446

 MMsINC code: MMs01944184
Type: Neutral
Formula: C26H23NO4
SMILES:   o1nc(C)c(c1-c1ccc(OCc2ccc(cc2)C=C)cc1O)-c1ccc(OC)cc1
InChI:   InChI=1/C26H23NO4/c1-4-18-5-7-19(8-6-18)16-30-22-13-14-23(24(28)15-22)26-25(17(2)27-31-26)20-9-11-21(29-3)12-10-20/h4-15,28H,1,16H2,2-3H3

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Potential Energy
Epot(MMFF94)=156.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -7.76958  SlogP: 6.51962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465037  Sterimol/B1: 3.75806  Sterimol/B2: 3.89687  Sterimol/B3: 4.50606
  Sterimol/B4: 9.12414  Sterimol/L: 20.6654 
 
 Surface and Volume Properties
  Accessible surface: 726.001  Positive charged surface: 438.779  Negative charged surface: 287.222  Volume: 403.125
  Hydrophobic surface: 598.586  Hydrophilic surface: 127.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.