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


IBS-ZINC01529473

 MMsINC code: MMs01771306
Type: Neutral
Formula: C10H14O
SMILES:   O=CC=1CCC(CC=1)C(C)=C
InChI:   InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m0/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)=21.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.40331  SlogP: 2.4879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17358  Sterimol/B1: 2.22715  Sterimol/B2: 3.35104  Sterimol/B3: 3.83896
  Sterimol/B4: 4.79358  Sterimol/L: 11.4893 
 
 Surface and Volume Properties
  Accessible surface: 361.665  Positive charged surface: 236.897  Negative charged surface: 124.769  Volume: 169.375
  Hydrophobic surface: 250.234  Hydrophilic surface: 111.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.