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


PUBCHEM-ZINC05247512

 MMsINC code: MMs03227545
Type: Neutral
Formula: C22H32O5
SMILES:   OC12C3C(CCC1(C)C(CC2)C(OCC)=O)C1(C(=CC(=O)CC1)CC3)CO
InChI:   InChI=1/C22H32O5/c1-3-27-19(25)18-8-11-22(26)17-5-4-14-12-15(24)6-10-21(14,13-23)16(17)7-9-20(18,22)2/h12,16-18,23,26H,3-11,13H2,1-2H3/t16-,17+,18+,20-,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)=187.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.493 g/mol  logS: -2.7826  SlogP: 2.7849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.264659  Sterimol/B1: 2.21855  Sterimol/B2: 3.78227  Sterimol/B3: 4.20813
  Sterimol/B4: 9.62127  Sterimol/L: 13.178 
 
 Surface and Volume Properties
  Accessible surface: 552.856  Positive charged surface: 392.596  Negative charged surface: 160.26  Volume: 359.5
  Hydrophobic surface: 389.128  Hydrophilic surface: 163.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.