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


PUBCHEM-ZINC05188184

 MMsINC code: MMs03221756
Type: Ionized
Formula: C11H12N2O6-2
SMILES:   O=C1N(CN2C(CCC2=O)C(=O)[O-])C(CC1)C(=O)[O-]
InChI:   InChI=1/C11H14N2O6/c14-8-3-1-6(10(16)17)12(8)5-13-7(11(18)19)2-4-9(13)15/h6-7H,1-5H2,(H,16,17)(H,18,19)/p-2/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)=38.3413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.225 g/mol  logS: -0.40684  SlogP: -3.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213472  Sterimol/B1: 2.37469  Sterimol/B2: 4.33127  Sterimol/B3: 4.41822
  Sterimol/B4: 5.13041  Sterimol/L: 11.4756 
 
 Surface and Volume Properties
  Accessible surface: 429.93  Positive charged surface: 212.259  Negative charged surface: 217.672  Volume: 224
  Hydrophobic surface: 202.5  Hydrophilic surface: 227.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:  
   
Parent related molecule:


MMs03221755
PUBCHEM-ZINC05188184