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


MICROSOURCE-ZINC03978627

 MMsINC code: MMs02189292
Type: Neutral
Formula: C16H28O2
SMILES:   O1CCCCCCCC\C=C\CCCCCC1=O
InChI:   InChI=1/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2+

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)=39.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.398 g/mol  logS: -4.62266  SlogP: 4.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118875  Sterimol/B1: 2.52999  Sterimol/B2: 3.68818  Sterimol/B3: 5.13599
  Sterimol/B4: 6.49589  Sterimol/L: 11.6709 
 
 Surface and Volume Properties
  Accessible surface: 498.711  Positive charged surface: 373.851  Negative charged surface: 124.86  Volume: 286.25
  Hydrophobic surface: 447.097  Hydrophilic surface: 51.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.