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PUBCHEM-ZINC05158606

 MMsINC code: MMs03214788
Type: Neutral
Formula: C25H28O4
SMILES:   Oc1c(C\C=C(/CCC=C(C)C)\C)c(O)ccc1C(=O)\C=C\c1ccc(O)cc1
InChI:   InChI=1/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -6.55048  SlogP: 5.93467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914662  Sterimol/B1: 3.13507  Sterimol/B2: 3.58063  Sterimol/B3: 5.30339
  Sterimol/B4: 8.93913  Sterimol/L: 19.9965 
 
 Surface and Volume Properties
  Accessible surface: 723.268  Positive charged surface: 437.144  Negative charged surface: 286.124  Volume: 403.25
  Hydrophobic surface: 559.243  Hydrophilic surface: 164.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.