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


NCID-ZINC04808146

 MMsINC code: MMs02409131
Type: Neutral
Formula: C17H21N2O8+
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(=O)N
InChI:   InChI=1/C17H20N2O8/c1-9(20)25-13-8-24-17(19-6-4-5-12(7-19)16(18)23)15(27-11(3)22)14(13)26-10(2)21/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23)/p+1/t13-,14-,15-,17+/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)=119.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.361 g/mol  logS: -1.66728  SlogP: -0.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25681  Sterimol/B1: 3.57969  Sterimol/B2: 4.19409  Sterimol/B3: 5.1701
  Sterimol/B4: 6.52768  Sterimol/L: 14.3573 
 
 Surface and Volume Properties
  Accessible surface: 565.944  Positive charged surface: 364.782  Negative charged surface: 201.161  Volume: 332.125
  Hydrophobic surface: 357.334  Hydrophilic surface: 208.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.