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


PUBCHEM-ZINC05132161

 MMsINC code: MMs03207123
Type: Neutral
Formula: C20H28O2
SMILES:   O1C2(\C=C/C(=C/C=C/C(=C/C=O)/C)/C)C(CCCC12C)(C)C
InChI:   InChI=1/C20H28O2/c1-16(8-6-9-17(2)11-15-21)10-14-20-18(3,4)12-7-13-19(20,5)22-20/h6,8-11,14-15H,7,12-13H2,1-5H3/b9-6+,14-10-,16-8+,17-11-/t19-,20+/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)=112.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -5.53912  SlogP: 4.9281  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22735  Sterimol/B1: 3.225  Sterimol/B2: 4.51467  Sterimol/B3: 5.38748
  Sterimol/B4: 6.21059  Sterimol/L: 12.8391 
 
 Surface and Volume Properties
  Accessible surface: 547.367  Positive charged surface: 351.18  Negative charged surface: 196.187  Volume: 329
  Hydrophobic surface: 452.785  Hydrophilic surface: 94.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.