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


PUBCHEM-ZINC05750944

 MMsINC code: MMs03370473
Type: Neutral
Formula: C23H32O6
SMILES:   O1CC(O)C(O)C(O)C1Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C23H32O6/c1-23-9-8-15-14-5-3-13(29-22-21(27)20(26)18(24)11-28-22)10-12(14)2-4-16(15)17(23)6-7-19(23)25/h3,5,10,15-22,24-27H,2,4,6-9,11H2,1H3/t15-,16+,17+,18-,19+,20-,21-,22-,23-/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)=170.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.503 g/mol  logS: -4.19531  SlogP: 1.72137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544235  Sterimol/B1: 2.37769  Sterimol/B2: 3.25004  Sterimol/B3: 4.54774
  Sterimol/B4: 6.37285  Sterimol/L: 18.2785 
 
 Surface and Volume Properties
  Accessible surface: 635.962  Positive charged surface: 488.56  Negative charged surface: 147.401  Volume: 383.625
  Hydrophobic surface: 453.325  Hydrophilic surface: 182.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.