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


MDPI-ZINC03843992

 MMsINC code: MMs02177263
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC(C)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H32O3/c1-13-11-19-17-6-5-15-12-16(25-14(2)23)7-9-21(15,3)18(17)8-10-22(19,4)20(13)24/h5,13,16-19H,6-12H2,1-4H3/t13-,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)=115.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -4.33076  SlogP: 4.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150586  Sterimol/B1: 3.30105  Sterimol/B2: 4.32848  Sterimol/B3: 4.76353
  Sterimol/B4: 5.27994  Sterimol/L: 15.921 
 
 Surface and Volume Properties
  Accessible surface: 574.777  Positive charged surface: 395.478  Negative charged surface: 179.299  Volume: 353.125
  Hydrophobic surface: 447.428  Hydrophilic surface: 127.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.