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


PUBCHEM-ZINC06206542

 MMsINC code: MMs03614292
Type: Neutral
Formula: C22H36O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(CC1)C(OCC)=O)CC3)C
InChI:   InChI=1/C22H36O3/c1-4-25-20(24)14-9-11-21(2)15(13-14)5-6-16-17-7-8-19(23)22(17,3)12-10-18(16)21/h14-19,23H,4-13H2,1-3H3/t14-,15+,16-,17+,18-,19-,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)=121.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.527 g/mol  logS: -5.97372  SlogP: 4.5693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13743  Sterimol/B1: 3.17435  Sterimol/B2: 3.45102  Sterimol/B3: 5.03657
  Sterimol/B4: 5.96431  Sterimol/L: 17.1272 
 
 Surface and Volume Properties
  Accessible surface: 571.585  Positive charged surface: 436.927  Negative charged surface: 134.658  Volume: 363.125
  Hydrophobic surface: 453.607  Hydrophilic surface: 117.978
 
 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.