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


PUBCHEM-ZINC05113955

 MMsINC code: MMs03202042
Type: Neutral
Formula: C7H14N2O5
SMILES:   OC(CCC(N)C(O)=O)(CN)C(O)=O
InChI:   InChI=1/C7H14N2O5/c8-3-7(14,6(12)13)2-1-4(9)5(10)11/h4,14H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,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)=58.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.198 g/mol  logS: 0.83406  SlogP: -2.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105626  Sterimol/B1: 3.209  Sterimol/B2: 3.48839  Sterimol/B3: 3.8919
  Sterimol/B4: 3.93772  Sterimol/L: 11.7164 
 
 Surface and Volume Properties
  Accessible surface: 395.699  Positive charged surface: 261.771  Negative charged surface: 133.927  Volume: 178.5
  Hydrophobic surface: 78.9805  Hydrophilic surface: 316.7185
 
 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


MMs03202043
PUBCHEM-ZINC05113955