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


ASINEX-ZINC04671030

 MMsINC code: MMs00358928
Type: Neutral
Formula: C22H28O8
SMILES:   O1c2cc(ccc2OC1)C1C(C(OC(C)C)=O)C(O)(CC(=O)C1C(OC(C)C)=O)C
InChI:   InChI=1/C22H28O8/c1-11(2)29-20(24)18-14(23)9-22(5,26)19(21(25)30-12(3)4)17(18)13-6-7-15-16(8-13)28-10-27-15/h6-8,11-12,17-19,26H,9-10H2,1-5H3/t17-,18+,19-,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)=87.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.458 g/mol  logS: -3.37449  SlogP: 2.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107763  Sterimol/B1: 2.19042  Sterimol/B2: 4.7882  Sterimol/B3: 5.56652
  Sterimol/B4: 8.84894  Sterimol/L: 16.6429 
 
 Surface and Volume Properties
  Accessible surface: 663.985  Positive charged surface: 460.022  Negative charged surface: 203.962  Volume: 389.375
  Hydrophobic surface: 432.038  Hydrophilic surface: 231.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.