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


IBS-ZINC01867705

 MMsINC code: MMs01779208
Type: Neutral
Formula: C10H16O
SMILES:   O=C/1CCC\C\1=C\CCCC
InChI:   InChI=1/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h6H,2-5,7-8H2,1H3/b9-6-

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)=21.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.41822  SlogP: 2.856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692776  Sterimol/B1: 2.53877  Sterimol/B2: 3.50559  Sterimol/B3: 3.62474
  Sterimol/B4: 3.97827  Sterimol/L: 13.0173 
 
 Surface and Volume Properties
  Accessible surface: 384.224  Positive charged surface: 281.778  Negative charged surface: 102.446  Volume: 176.125
  Hydrophobic surface: 316.51  Hydrophilic surface: 67.714
 
 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.