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


PUBCHEM-ZINC05113888

 MMsINC code: MMs03201987
Type: Neutral
Formula: C8H16N2O5
SMILES:   OC(CCC(N)C(O)=O)CNCC(O)=O
InChI:   InChI=1/C8H16N2O5/c9-6(8(14)15)2-1-5(11)3-10-4-7(12)13/h5-6,10-11H,1-4,9H2,(H,12,13)(H,14,15)/t5-,6+/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)=46.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.225 g/mol  logS: 0.75848  SlogP: -1.7864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465049  Sterimol/B1: 2.56856  Sterimol/B2: 3.24756  Sterimol/B3: 3.42875
  Sterimol/B4: 3.81281  Sterimol/L: 15.6249 
 
 Surface and Volume Properties
  Accessible surface: 452.438  Positive charged surface: 317.563  Negative charged surface: 134.875  Volume: 200.5
  Hydrophobic surface: 147.498  Hydrophilic surface: 304.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: no related molecules available.