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


PUBCHEM-ZINC04731178

 MMsINC code: MMs03163759
Type: Neutral
Formula: C23H40O5
SMILES:   O1C2(CCC1(CCO)CO)C1(C(CCC2C)C2(C(OC(OC2)(C)C)CC1)C)C
InChI:   InChI=1/C23H40O5/c1-16-6-7-17-20(4)15-26-19(2,3)27-18(20)8-9-21(17,5)23(16)11-10-22(14-25,28-23)12-13-24/h16-18,24-25H,6-15H2,1-5H3/t16-,17+,18-,20-,21+,22-,23-/m1/s1

Download   format file 
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)=175.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.568 g/mol  logS: -3.68103  SlogP: 3.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158381  Sterimol/B1: 2.56239  Sterimol/B2: 4.09416  Sterimol/B3: 4.53758
  Sterimol/B4: 8.5852  Sterimol/L: 15.1893 
 
 Surface and Volume Properties
  Accessible surface: 604.306  Positive charged surface: 448.054  Negative charged surface: 156.252  Volume: 400
  Hydrophobic surface: 413.071  Hydrophilic surface: 191.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.