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


PUBCHEM-ZINC03875519

 MMsINC code: MMs03083052
Type: Neutral
Formula: C14H22O
SMILES:   O=C(\C=C/C1C(C)(C)C(CCC1=C)C)C
InChI:   InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3/b9-8-/t11-,13+/m1/s1

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)=89.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -4.7598  SlogP: 3.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22557  Sterimol/B1: 2.75193  Sterimol/B2: 3.06709  Sterimol/B3: 4.53804
  Sterimol/B4: 6.16797  Sterimol/L: 12.0926 
 
 Surface and Volume Properties
  Accessible surface: 426.855  Positive charged surface: 287.439  Negative charged surface: 139.417  Volume: 234.625
  Hydrophobic surface: 329.407  Hydrophilic surface: 97.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.