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


PUBCHEM-ZINC02047055

 MMsINC code: MMs02865239
Type: Neutral
Formula: C6H16N2O2
SMILES:   OC(NO)C(N)CC(C)C
InChI:   InChI=1/C6H16N2O2/c1-4(2)3-5(7)6(9)8-10/h4-6,8-10H,3,7H2,1-2H3/t5-,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)=34.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: -0.01426  SlogP: -0.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19146  Sterimol/B1: 2.66308  Sterimol/B2: 3.40902  Sterimol/B3: 3.87922
  Sterimol/B4: 4.0527  Sterimol/L: 10.7588 
 
 Surface and Volume Properties
  Accessible surface: 353.857  Positive charged surface: 264.224  Negative charged surface: 89.6329  Volume: 154.625
  Hydrophobic surface: 147.142  Hydrophilic surface: 206.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02865240
PUBCHEM-ZINC02047055