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


PUBCHEM-ZINC05630999

 MMsINC code: MMs03329174
Type: Neutral
Formula: C10H17NO
SMILES:   OCCC#CCN1CCCCC1
InChI:   InChI=1/C10H17NO/c12-10-6-2-5-9-11-7-3-1-4-8-11/h12H,1,3-4,6-10H2

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)=10.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -0.8502  SlogP: 0.858108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673619  Sterimol/B1: 2.84173  Sterimol/B2: 3.10943  Sterimol/B3: 3.22301
  Sterimol/B4: 5.42414  Sterimol/L: 13.0901 
 
 Surface and Volume Properties
  Accessible surface: 414.267  Positive charged surface: 332.37  Negative charged surface: 81.8971  Volume: 188.75
  Hydrophobic surface: 317.21  Hydrophilic surface: 97.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03329175
PUBCHEM-ZINC05630999