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


NCID-ZINC01558491

 MMsINC code: MMs02221476
Type: Neutral
Formula: C11H16N2O8
SMILES:   OC(=O)CN(CC(O)=O)C1CC1N(CC(O)=O)CC(O)=O
InChI:   InChI=1/C11H16N2O8/c14-8(15)2-12(3-9(16)17)6-1-7(6)13(4-10(18)19)5-11(20)21/h6-7H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/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)=105.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.255 g/mol  logS: 0.27971  SlogP: -1.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1914  Sterimol/B1: 2.07098  Sterimol/B2: 4.93972  Sterimol/B3: 5.00428
  Sterimol/B4: 5.59426  Sterimol/L: 12.8879 
 
 Surface and Volume Properties
  Accessible surface: 513.957  Positive charged surface: 316.13  Negative charged surface: 197.827  Volume: 251
  Hydrophobic surface: 131.213  Hydrophilic surface: 382.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02221477
NCID-ZINC01558491