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


PUBCHEM-ZINC02042251

 MMsINC code: MMs02863465
Type: Neutral
Formula: C6H15NO
SMILES:   OC(CC)CN(C)C
InChI:   InChI=1/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3/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)=25.3203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.18513  SlogP: 0.3189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127448  Sterimol/B1: 3.05084  Sterimol/B2: 3.12131  Sterimol/B3: 3.42825
  Sterimol/B4: 3.60728  Sterimol/L: 10.8247 
 
 Surface and Volume Properties
  Accessible surface: 328.025  Positive charged surface: 281.164  Negative charged surface: 46.8611  Volume: 140
  Hydrophobic surface: 264.485  Hydrophilic surface: 63.54
 
 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


MMs02863466
PUBCHEM-ZINC02042251