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


TYGER-ZINC04202490

 MMsINC code: MMs03950421
Type: Neutral
Formula: C20H41BrO
SMILES:   BrCCCCCCCCCCCCCCCCCCCCO
InChI:   InChI=1/C20H41BrO/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h22H,1-20H2

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)=2.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.451 g/mol  logS: -8.50169  SlogP: 7.3954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00867042  Sterimol/B1: 2.16746  Sterimol/B2: 2.37504  Sterimol/B3: 2.37598
  Sterimol/B4: 3.37735  Sterimol/L: 30.808 
 
 Surface and Volume Properties
  Accessible surface: 784.858  Positive charged surface: 602.011  Negative charged surface: 182.846  Volume: 404.875
  Hydrophobic surface: 635.932  Hydrophilic surface: 148.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.