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


PUBCHEM-ZINC05231050

 MMsINC code: MMs03226236
Type: Neutral
Formula: C22H34O2
SMILES:   OC1CC2=CCC3C4CC(C(C)C)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O2/c1-13(2)17-12-19-16-6-5-14-11-15(23)7-9-21(14,3)18(16)8-10-22(19,4)20(17)24/h5,13,15-19,23H,6-12H2,1-4H3/t15-,16-,17-,18-,19-,21+,22+/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)=164.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -4.74313  SlogP: 4.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166227  Sterimol/B1: 2.74249  Sterimol/B2: 3.14165  Sterimol/B3: 4.96686
  Sterimol/B4: 6.68597  Sterimol/L: 14.093 
 
 Surface and Volume Properties
  Accessible surface: 538.358  Positive charged surface: 392.644  Negative charged surface: 145.714  Volume: 343.875
  Hydrophobic surface: 399.627  Hydrophilic surface: 138.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.