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


PUBCHEM-ZINC05132115

 MMsINC code: MMs03207072
Type: Neutral
Formula: C22H28O2
SMILES:   OC(=O)\C=C(\C=C\C=C(/C)\c1cc2c(cc1)C(CC2(C)C)(C)C)/C
InChI:   InChI=1/C22H28O2/c1-15(12-20(23)24)8-7-9-16(2)17-10-11-18-19(13-17)22(5,6)14-21(18,3)4/h7-13H,14H2,1-6H3,(H,23,24)/b8-7+,15-12-,16-9+

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)=122.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.464 g/mol  logS: -8.20824  SlogP: 5.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917646  Sterimol/B1: 2.88792  Sterimol/B2: 3.43756  Sterimol/B3: 4.92291
  Sterimol/B4: 6.49899  Sterimol/L: 16.8971 
 
 Surface and Volume Properties
  Accessible surface: 624.873  Positive charged surface: 387.23  Negative charged surface: 237.643  Volume: 354.375
  Hydrophobic surface: 465.234  Hydrophilic surface: 159.639
 
 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


MMs03207073
PUBCHEM-ZINC05132115