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PUBCHEM-ZINC06731688

 MMsINC code: MMs03849002
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C/C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C22H27NO4/c1-16(10-11-17-8-6-5-7-9-17)23-21(24)13-12-18-14-19(25-2)22(27-4)20(15-18)26-3/h5-9,12-16H,10-11H2,1-4H3,(H,23,24)/b13-12-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.54632  SlogP: 3.86307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725661  Sterimol/B1: 3.22249  Sterimol/B2: 4.17858  Sterimol/B3: 4.2068
  Sterimol/B4: 7.78687  Sterimol/L: 19.3166 
 
 Surface and Volume Properties
  Accessible surface: 671.544  Positive charged surface: 490.28  Negative charged surface: 181.263  Volume: 377.625
  Hydrophobic surface: 614.848  Hydrophilic surface: 56.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.