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


NCID-ZINC05836139

 MMsINC code: MMs02504654
Type: Neutral
Formula: C22H28O5
SMILES:   O1c2c3C(=CC(Oc3c(C(O)C(CC)C)c(O)c2CC=C(C)C)=O)C1CC
InChI:   InChI=1/C22H28O5/c1-6-12(5)19(24)18-20(25)13(9-8-11(3)4)21-17-14(15(7-2)26-21)10-16(23)27-22(17)18/h8,10,12,15,19,24-25H,6-7,9H2,1-5H3/t12-,15+,19+/m0/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)=111.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.461 g/mol  logS: -5.98279  SlogP: 4.54927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122387  Sterimol/B1: 2.8919  Sterimol/B2: 3.44616  Sterimol/B3: 4.56565
  Sterimol/B4: 8.24933  Sterimol/L: 15.1033 
 
 Surface and Volume Properties
  Accessible surface: 616.898  Positive charged surface: 404.661  Negative charged surface: 212.237  Volume: 367.125
  Hydrophobic surface: 440.432  Hydrophilic surface: 176.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.