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


NCID-ZINC04804766

 MMsINC code: MMs02408841
Type: Neutral
Formula: C22H28NO11+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
OCC)=O
InChI:   InChI=1/C22H28NO11/c1-6-29-22(28)16-8-7-9-23(10-16)21-20(33-15(5)27)19(32-14(4)26)18(31-13(3)25)17(34-21)11-30-12(2)24/h7-10,17-21H,6,11H2,1-5H3/q+1/t17-,18+,19+,20+,21-/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)=97.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.462 g/mol  logS: -2.53963  SlogP: 0.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16963  Sterimol/B1: 4.62885  Sterimol/B2: 5.07094  Sterimol/B3: 7.16421
  Sterimol/B4: 7.77463  Sterimol/L: 17.811 
 
 Surface and Volume Properties
  Accessible surface: 774.611  Positive charged surface: 502.072  Negative charged surface: 272.539  Volume: 431.75
  Hydrophobic surface: 565.563  Hydrophilic surface: 209.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.