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


IBS-ZINC02112929

 MMsINC code: MMs01788017
Type: Neutral
Formula: C22H34O2
SMILES:   OC1CC2=CCC3C4CC(C)C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,13,16-20,24H,6-12H2,1-4H3/t13-,16+,17-,18+,19-,20-,21+,22+/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)=110.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -5.68348  SlogP: 4.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151778  Sterimol/B1: 2.19766  Sterimol/B2: 2.55111  Sterimol/B3: 5.80952
  Sterimol/B4: 6.26627  Sterimol/L: 16.1972 
 
 Surface and Volume Properties
  Accessible surface: 548.795  Positive charged surface: 388.627  Negative charged surface: 160.167  Volume: 351
  Hydrophobic surface: 410.968  Hydrophilic surface: 137.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.