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


NCID-ZINC01721183

 MMsINC code: MMs02346038
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(=O)CCCNC(=O)CCCN
InChI:   InChI=1/C8H16N2O3/c9-5-1-3-7(11)10-6-2-4-8(12)13/h1-6,9H2,(H,10,11)(H,12,13)

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)=-8.22807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: 0.38231  SlogP: -0.2937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220781  Sterimol/B1: 2.40891  Sterimol/B2: 2.51174  Sterimol/B3: 2.90606
  Sterimol/B4: 3.66312  Sterimol/L: 16.5067 
 
 Surface and Volume Properties
  Accessible surface: 432.191  Positive charged surface: 327.899  Negative charged surface: 104.293  Volume: 185.625
  Hydrophobic surface: 215.57  Hydrophilic surface: 216.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.