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


NCID-ZINC04805207

 MMsINC code: MMs02409039
Type: Neutral
Formula: C22H29N2O10+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
=O)NCC
InChI:   InChI=1/C22H28N2O10/c1-6-23-21(29)16-8-7-9-24(10-16)22-20(33-15(5)28)19(32-14(4)27)18(31-13(3)26)17(34-22)11-30-12(2)25/h7-10,17-20,22H,6,11H2,1-5H3/p+1/t17-,18+,19+,20+,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)=109.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.478 g/mol  logS: -2.30403  SlogP: 0.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186724  Sterimol/B1: 4.70377  Sterimol/B2: 5.95034  Sterimol/B3: 6.96451
  Sterimol/B4: 6.97866  Sterimol/L: 17.8717 
 
 Surface and Volume Properties
  Accessible surface: 779.498  Positive charged surface: 495.859  Negative charged surface: 283.64  Volume: 434.125
  Hydrophobic surface: 561.041  Hydrophilic surface: 218.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.