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


ASINEX-ZINC00864379

 MMsINC code: MMs00198766
Type: Neutral
Formula: C22H30O8
SMILES:   O(C)c1cc(ccc1O)C1C(C(OC(C)C)=O)C(O)(CC(=O)C1C(OC(C)C)=O)C
InChI:   InChI=1/C22H30O8/c1-11(2)29-20(25)18-15(24)10-22(5,27)19(21(26)30-12(3)4)17(18)13-7-8-14(23)16(9-13)28-6/h7-9,11-12,17-19,23,27H,10H2,1-6H3/t17-,18-,19-,22-/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)=99.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.474 g/mol  logS: -3.10782  SlogP: 2.3438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330054  Sterimol/B1: 2.61025  Sterimol/B2: 3.2311  Sterimol/B3: 6.42783
  Sterimol/B4: 8.55493  Sterimol/L: 14.1171 
 
 Surface and Volume Properties
  Accessible surface: 651.985  Positive charged surface: 454.113  Negative charged surface: 197.872  Volume: 398.5
  Hydrophobic surface: 410.53  Hydrophilic surface: 241.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.