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


NCID-ZINC01596024

 MMsINC code: MMs02250185
Type: Neutral
Formula: C22H26O6
SMILES:   O(C)c1c2c(c3c(c1)C(CC(OC)=O)C(CC3)(C(OC)=O)C)c(OC)ccc2
InChI:   InChI=1/C22H26O6/c1-22(21(24)28-5)10-9-13-15(16(22)12-19(23)27-4)11-18(26-3)14-7-6-8-17(25-2)20(13)14/h6-8,11,16H,9-10,12H2,1-5H3/t16-,22-/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)=172.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.444 g/mol  logS: -4.62871  SlogP: 3.62917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202758  Sterimol/B1: 3.87668  Sterimol/B2: 5.12547  Sterimol/B3: 5.7159
  Sterimol/B4: 7.07323  Sterimol/L: 15.1035 
 
 Surface and Volume Properties
  Accessible surface: 608.476  Positive charged surface: 487.151  Negative charged surface: 113.555  Volume: 364.75
  Hydrophobic surface: 560.78  Hydrophilic surface: 47.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.