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


APOLLO-ZINC02555798

 MMsINC code: MMs00053198
Type: Neutral
Formula: C13H16O
SMILES:   O(CCCCC)c1ccc(cc1)C#C
InChI:   InChI=1/C13H16O/c1-3-5-6-11-14-13-9-7-12(4-2)8-10-13/h2,7-10H,3,5-6,11H2,1H3

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)=27.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.27 g/mol  logS: -3.88689  SlogP: 3.23691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016606  Sterimol/B1: 2.37512  Sterimol/B2: 2.37681  Sterimol/B3: 2.93722
  Sterimol/B4: 4.86957  Sterimol/L: 17.2877 
 
 Surface and Volume Properties
  Accessible surface: 466.677  Positive charged surface: 279.723  Negative charged surface: 186.954  Volume: 216.125
  Hydrophobic surface: 437.495  Hydrophilic surface: 29.182
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.