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PUBCHEM-ZINC00689691

 MMsINC code: MMs02728126
Type: Neutral
Formula: C25H28O6
SMILES:   O1c2c(C(=O)CC1c1cc(CC=C(C)C)c(O)c(O)c1CC=C(C)C)c(O)cc(O)c2
InChI:   InChI=1/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.493 g/mol  logS: -5.72895  SlogP: 5.32834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902525  Sterimol/B1: 2.41754  Sterimol/B2: 4.94193  Sterimol/B3: 6.00887
  Sterimol/B4: 9.12607  Sterimol/L: 16.6236 
 
 Surface and Volume Properties
  Accessible surface: 710.029  Positive charged surface: 465.515  Negative charged surface: 244.514  Volume: 411.875
  Hydrophobic surface: 506.659  Hydrophilic surface: 203.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.