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


PUBCHEM-ZINC02042083

 MMsINC code: MMs02863376
Type: Neutral
Formula: C6H15NO
SMILES:   OC(CCC)(CN)C
InChI:   InChI=1/C6H15NO/c1-3-4-6(2,8)5-7/h8H,3-5,7H2,1-2H3/t6-/m0/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)=27.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.45077  SlogP: 0.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155355  Sterimol/B1: 2.66586  Sterimol/B2: 3.13091  Sterimol/B3: 3.72255
  Sterimol/B4: 3.73041  Sterimol/L: 10.6279 
 
 Surface and Volume Properties
  Accessible surface: 316.242  Positive charged surface: 242.187  Negative charged surface: 74.0546  Volume: 136.125
  Hydrophobic surface: 183.677  Hydrophilic surface: 132.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02863377
PUBCHEM-ZINC02042083