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


NCID-ZINC04706351

 MMsINC code: MMs02394977
Type: Neutral
Formula: C29H46O6
SMILES:   O1CC(COC12CC1(O)C(C3C(C4CC\C(=C/COC(=O)C)\C4(CC3O)C)CC1C)(CC
2)C)(C)C
InChI:   InChI=1/C29H46O6/c1-18-13-21-22-8-7-20(9-12-33-19(2)30)26(22,5)14-23(31)24(21)27(6)10-11-28(15-29(18,27)32)34-16-25(3,4)17-35-28/h9,18,21-24,31-32H,7-8,10-17H2,1-6H3/b20-9-/t18-,21+,22+,23+,24-,26-,27-,29+/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)=184.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.681 g/mol  logS: -5.02237  SlogP: 4.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777984  Sterimol/B1: 2.44908  Sterimol/B2: 2.84632  Sterimol/B3: 4.98369
  Sterimol/B4: 9.64237  Sterimol/L: 19.8717 
 
 Surface and Volume Properties
  Accessible surface: 738.46  Positive charged surface: 543.902  Negative charged surface: 194.558  Volume: 484.125
  Hydrophobic surface: 545.264  Hydrophilic surface: 193.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.