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


PUBCHEM-ZINC03634757

 MMsINC code: MMs03029084
Type: Neutral
Formula: C8H17NO
SMILES:   OC1C(C)(C)C(N)C1(C)C
InChI:   InChI=1/C8H17NO/c1-7(2)5(9)8(3,4)6(7)10/h5-6,10H,9H2,1-4H3/t5-,6+

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)=62.3698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.43882  SlogP: 0.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.52252  Sterimol/B1: 2.68233  Sterimol/B2: 2.86287  Sterimol/B3: 4.41668
  Sterimol/B4: 4.53062  Sterimol/L: 8.89982 
 
 Surface and Volume Properties
  Accessible surface: 333.996  Positive charged surface: 222.208  Negative charged surface: 88.9834  Volume: 162.5
  Hydrophobic surface: 182.885  Hydrophilic surface: 151.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03029085
PUBCHEM-ZINC03634757