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


PUBCHEM-ZINC05766363

 MMsINC code: MMs03379547
Type: Neutral
Formula: C20H28O3
SMILES:   OC1CCC(C)(C)C(\C=C\C(=C/C=C\C(=C\C(O)=O)\C)\C)=C1C
InChI:   InChI=1/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6-,10-9+,14-7+,15-13-/t18-/m0/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)=100.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -6.25917  SlogP: 4.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139383  Sterimol/B1: 2.87993  Sterimol/B2: 3.18024  Sterimol/B3: 5.98387
  Sterimol/B4: 6.31595  Sterimol/L: 15.191 
 
 Surface and Volume Properties
  Accessible surface: 592.354  Positive charged surface: 391.166  Negative charged surface: 201.189  Volume: 335.125
  Hydrophobic surface: 426.286  Hydrophilic surface: 166.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.