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


CHEMBLOCK-ZINC04343771

 MMsINC code: MMs00548246
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1CC(CNC1(C)C)C
InChI:   InChI=1/C8H15NO/c1-6-4-7(10)8(2,3)9-5-6/h6,9H,4-5H2,1-3H3/t6-/m1/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)=28.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.77755  SlogP: 0.9635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227368  Sterimol/B1: 3.22672  Sterimol/B2: 3.35608  Sterimol/B3: 3.41732
  Sterimol/B4: 4.18771  Sterimol/L: 9.80721 
 
 Surface and Volume Properties
  Accessible surface: 332.722  Positive charged surface: 237.898  Negative charged surface: 94.8247  Volume: 155.75
  Hydrophobic surface: 224.554  Hydrophilic surface: 108.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00548247
CHEMBLOCK-ZINC04343771