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


PUBCHEM-ZINC05828755

 MMsINC code: MMs03404175
Type: Neutral
Formula: C4H10N2O2
SMILES:   OCCC(N)C(=O)N
InChI:   InChI=1/C4H10N2O2/c5-3(1-2-7)4(6)8/h3,7H,1-2,5H2,(H2,6,8)/t3-/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)=17.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.44031  SlogP: -1.8186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136606  Sterimol/B1: 2.514  Sterimol/B2: 2.68669  Sterimol/B3: 3.32005
  Sterimol/B4: 4.21195  Sterimol/L: 9.79021 
 
 Surface and Volume Properties
  Accessible surface: 296.609  Positive charged surface: 221.712  Negative charged surface: 74.8975  Volume: 112
  Hydrophobic surface: 87.4598  Hydrophilic surface: 209.1492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03404176
PUBCHEM-ZINC05828755