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


PUBCHEM-ZINC05497489

 MMsINC code: MMs03286925
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(NC)CC(C)C
InChI:   InChI=1/C6H13NO/c1-5(2)4-6(8)7-3/h5H,4H2,1-3H3,(H,7,8)

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)=6.18586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -1.00268  SlogP: 0.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889256  Sterimol/B1: 2.05482  Sterimol/B2: 2.55261  Sterimol/B3: 3.27226
  Sterimol/B4: 4.62619  Sterimol/L: 10.8468 
 
 Surface and Volume Properties
  Accessible surface: 322.292  Positive charged surface: 257.755  Negative charged surface: 64.5375  Volume: 132
  Hydrophobic surface: 231.735  Hydrophilic surface: 90.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.