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


PUBCHEM-ZINC06613646

 MMsINC code: MMs03818723
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC1CC(N)C(N)CC1O
InChI:   InChI=1/C6H14N2O2/c7-3-1-5(9)6(10)2-4(3)8/h3-6,9-10H,1-2,7-8H2/t3-,4-,5-,6+/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)=27.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.87944  SlogP: -1.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19517  Sterimol/B1: 2.52407  Sterimol/B2: 3.01085  Sterimol/B3: 3.21149
  Sterimol/B4: 5.36981  Sterimol/L: 9.27427 
 
 Surface and Volume Properties
  Accessible surface: 318.575  Positive charged surface: 253.527  Negative charged surface: 65.0474  Volume: 142.25
  Hydrophobic surface: 130.4  Hydrophilic surface: 188.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03818724
PUBCHEM-ZINC06613646