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


PUBCHEM-ZINC05133733

 MMsINC code: MMs03208649
Type: Neutral
Formula: C16H28O3
SMILES:   O1CCCCCC2OC2CCCCCCCCC1=O
InChI:   InChI=1/C16H28O3/c17-16-12-8-4-2-1-3-6-10-14-15(19-14)11-7-5-9-13-18-16/h14-15H,1-13H2/t14-,15-/m1/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)=67.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.397 g/mol  logS: -3.79422  SlogP: 3.9918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11176  Sterimol/B1: 2.5125  Sterimol/B2: 3.67937  Sterimol/B3: 4.06726
  Sterimol/B4: 7.84026  Sterimol/L: 11.9066 
 
 Surface and Volume Properties
  Accessible surface: 506.671  Positive charged surface: 373.26  Negative charged surface: 133.411  Volume: 289.5
  Hydrophobic surface: 447.071  Hydrophilic surface: 59.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.