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


PUBCHEM-ZINC06030552

 MMsINC code: MMs03503063
Type: Neutral
Formula: C22H32O8
SMILES:   O1C2CC3C(C4C2(C)C(O)(CC1=O)C(O)(C)C(OC)C4O)(C)C(=O)C(OC)=CC3
C
InChI:   InChI=1/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3/t10-,11+,13-,15+,16-,18-,19+,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)=197.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.49 g/mol  logS: -2.24972  SlogP: 0.5713  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171646  Sterimol/B1: 2.82299  Sterimol/B2: 4.37049  Sterimol/B3: 4.73303
  Sterimol/B4: 7.56711  Sterimol/L: 13.883 
 
 Surface and Volume Properties
  Accessible surface: 582.077  Positive charged surface: 418.486  Negative charged surface: 163.591  Volume: 383.75
  Hydrophobic surface: 355.523  Hydrophilic surface: 226.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.