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


NCID-ZINC04895997

 MMsINC code: MMs02413157
Type: Neutral
Formula: C21H27N2O10+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
=O)NC
InChI:   InChI=1/C21H26N2O10/c1-11(24)29-10-16-17(30-12(2)25)18(31-13(3)26)19(32-14(4)27)21(33-16)23-8-6-7-15(9-23)20(28)22-5/h6-9,16-19,21H,10H2,1-5H3/p+1/t16-,17+,18-,19-,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)=135.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.451 g/mol  logS: -1.97682  SlogP: -0.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270899  Sterimol/B1: 2.63621  Sterimol/B2: 2.92454  Sterimol/B3: 7.17449
  Sterimol/B4: 10.0369  Sterimol/L: 14.6948 
 
 Surface and Volume Properties
  Accessible surface: 703.955  Positive charged surface: 469.077  Negative charged surface: 234.878  Volume: 412.375
  Hydrophobic surface: 509.354  Hydrophilic surface: 194.601
 
 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.