logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05566281

 MMsINC code: MMs03308578
Type: Neutral
Formula: C20H26O5
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\C)C1C(C2)(C)C(O)CCC1=C
InChI:   InChI=1/C20H26O5/c1-6-10(2)18(22)25-17-15-12(4)19(23)24-13(15)9-20(5)14(21)8-7-11(3)16(17)20/h6,13-17,21H,3-4,7-9H2,1-2,5H3/b10-6-/t13-,14+,15+,16-,17+,20+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=161.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -2.89605  SlogP: 2.6993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192333  Sterimol/B1: 2.46821  Sterimol/B2: 3.32207  Sterimol/B3: 5.51316
  Sterimol/B4: 8.23025  Sterimol/L: 13.2187 
 
 Surface and Volume Properties
  Accessible surface: 544.605  Positive charged surface: 338.287  Negative charged surface: 206.318  Volume: 334.5
  Hydrophobic surface: 360.714  Hydrophilic surface: 183.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.