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


PUBCHEM-ZINC05766322

 MMsINC code: MMs03379529
Type: Neutral
Formula: C20H26O2
SMILES:   OC(=O)\C=C(\C=C\C=C(/C#CC=1C(CCCC=1C)(C)C)\C)/C
InChI:   InChI=1/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,15-8+,16-14-

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)=75.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -7.39295  SlogP: 5.04981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317614  Sterimol/B1: 2.2466  Sterimol/B2: 3.25928  Sterimol/B3: 3.75177
  Sterimol/B4: 7.88236  Sterimol/L: 17.241 
 
 Surface and Volume Properties
  Accessible surface: 604.576  Positive charged surface: 374.821  Negative charged surface: 229.755  Volume: 327.625
  Hydrophobic surface: 475.738  Hydrophilic surface: 128.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03379530
PUBCHEM-ZINC05766322