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


NCID-ZINC04544871

 MMsINC code: MMs02391089
Type: Neutral
Formula: C6H13NO6
SMILES:   OC(C(N)C(O)=O)C(O)C(O)CO
InChI:   InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3+,4+,5-/m1/s1

Download   format file 
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)=76.7208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.171 g/mol  logS: 1.53242  SlogP: -3.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110993  Sterimol/B1: 2.65563  Sterimol/B2: 3.57039  Sterimol/B3: 3.70921
  Sterimol/B4: 3.78335  Sterimol/L: 12.1757 
 
 Surface and Volume Properties
  Accessible surface: 368.679  Positive charged surface: 254.883  Negative charged surface: 113.796  Volume: 164.25
  Hydrophobic surface: 85.9687  Hydrophilic surface: 282.7103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.