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


PUBCHEM-ZINC06412461

 MMsINC code: MMs03715637
Type: Neutral
Formula: C6H15NO
SMILES:   OCC(NCC)CC
InChI:   InChI=1/C6H15NO/c1-3-6(5-8)7-4-2/h6-8H,3-5H2,1-2H3/t6-/m1/s1

Download   format file 
Drug Similarity  |  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)=13.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.01113  SlogP: 0.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170719  Sterimol/B1: 1.97717  Sterimol/B2: 2.8092  Sterimol/B3: 2.93255
  Sterimol/B4: 6.35518  Sterimol/L: 9.62077 
 
 Surface and Volume Properties
  Accessible surface: 331.031  Positive charged surface: 263.359  Negative charged surface: 67.6718  Volume: 137
  Hydrophobic surface: 230.732  Hydrophilic surface: 100.299
 
 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


MMs03715638
PUBCHEM-ZINC06412461