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


PUBCHEM-ZINC05384287

 MMsINC code: MMs03254052
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(NCC(C)C)C1CC1
InChI:   InChI=1/C8H15NO/c1-6(2)5-9-8(10)7-3-4-7/h6-7H,3-5H2,1-2H3,(H,9,10)

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)=11.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.80272  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808135  Sterimol/B1: 2.10248  Sterimol/B2: 2.5509  Sterimol/B3: 3.33725
  Sterimol/B4: 4.6705  Sterimol/L: 12.0227 
 
 Surface and Volume Properties
  Accessible surface: 372.614  Positive charged surface: 257.398  Negative charged surface: 115.217  Volume: 162.125
  Hydrophobic surface: 245.248  Hydrophilic surface: 127.366
 
 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.