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


BACHEM-ZINC04899651

 MMsINC code: MMs00485158
Type: Neutral
Formula: C8H16N2O4
SMILES:   O(CCCC)C(=O)NC(CN)C(O)=O
InChI:   InChI=1/C8H16N2O4/c1-2-3-4-14-8(13)10-6(5-9)7(11)12/h6H,2-5,9H2,1H3,(H,10,13)(H,11,12)/t6-/m0/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)=10.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.57133  SlogP: -0.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412898  Sterimol/B1: 2.53426  Sterimol/B2: 3.32334  Sterimol/B3: 3.78065
  Sterimol/B4: 4.55778  Sterimol/L: 15.1147 
 
 Surface and Volume Properties
  Accessible surface: 437.789  Positive charged surface: 324.831  Negative charged surface: 112.958  Volume: 194
  Hydrophobic surface: 222.253  Hydrophilic surface: 215.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00485159
BACHEM-ZINC04899651