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


PUBCHEM-ZINC06442851

 MMsINC code: MMs03732858
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)CC(C(C)(C)C)C
InChI:   InChI=1/C8H17NO/c1-6(5-7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H2,9,10)/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)=35.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.65433  SlogP: 1.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232317  Sterimol/B1: 2.09407  Sterimol/B2: 3.24362  Sterimol/B3: 3.43136
  Sterimol/B4: 5.54135  Sterimol/L: 10.6926 
 
 Surface and Volume Properties
  Accessible surface: 341.772  Positive charged surface: 238.278  Negative charged surface: 103.494  Volume: 161.875
  Hydrophobic surface: 172.288  Hydrophilic surface: 169.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.