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


PUBCHEM-ZINC01532872

 MMsINC code: MMs02813776
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)CC(N)CCCN
InChI:   InChI=1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

Download   format file 
Drug Similarity  |  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)=1.35181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.74544  SlogP: -0.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701903  Sterimol/B1: 2.56893  Sterimol/B2: 3.14579  Sterimol/B3: 3.2732
  Sterimol/B4: 3.33727  Sterimol/L: 12.8625 
 
 Surface and Volume Properties
  Accessible surface: 353.827  Positive charged surface: 270.998  Negative charged surface: 82.8296  Volume: 146.875
  Hydrophobic surface: 145.919  Hydrophilic surface: 207.908
 
 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


MMs02813777
PUBCHEM-ZINC01532872