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


NCID-ZINC04715030

MMsINC code: MMs02395970

Type: Neutral
Formula: C13H18N2O6
SMILES:   OC(C(O)C(O)C(O)C(O)CO)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H18N2O6/c16-5-8(17)9(18)10(19)11(20)12(21)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-21H,5H2,(H,14,15)/t8-,9-,10+,11+,12-/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)=99.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -0.39472  SlogP: -1.8723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619896  Sterimol/B1: 2.75474  Sterimol/B2: 3.73719  Sterimol/B3: 4.14802
  Sterimol/B4: 4.79535  Sterimol/L: 17.3779 
 
 Surface and Volume Properties
  Accessible surface: 520.402  Positive charged surface: 332.384  Negative charged surface: 188.018  Volume: 260.875
  Hydrophobic surface: 266.546  Hydrophilic surface: 253.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.