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PUBCHEM-ZINC05854689

 MMsINC code: MMs03418950
Type: Neutral
Formula: C25H28O5
SMILES:   O1c2c(c(O)c(CC=C(C)C)c(O)c2)C(=O)CC1c1cc(CC=C(C)C)c(O)cc1
InChI:   InChI=1/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-12,22,26-27,29H,7,9,13H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -6.0909  SlogP: 5.62274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420141  Sterimol/B1: 3.28738  Sterimol/B2: 4.44846  Sterimol/B3: 4.52083
  Sterimol/B4: 4.74114  Sterimol/L: 21.2984 
 
 Surface and Volume Properties
  Accessible surface: 709.551  Positive charged surface: 469.698  Negative charged surface: 239.854  Volume: 405
  Hydrophobic surface: 557.712  Hydrophilic surface: 151.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.