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


NCID-ZINC05327854

 MMsINC code: MMs02451162
Type: Neutral
Formula: C19H26O8
SMILES:   O1CC12C1OC3C=C(C)C(O)CC3(COC(=O)C)C2(C)C(OC(=O)C)C1O
InChI:   InChI=1/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13-,14-,15+,16-,17-,18-,19-/m0/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)=171.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.409 g/mol  logS: -1.85069  SlogP: 0.0957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.625632  Sterimol/B1: 3.28819  Sterimol/B2: 3.52539  Sterimol/B3: 6.72272
  Sterimol/B4: 8.0386  Sterimol/L: 11.4298 
 
 Surface and Volume Properties
  Accessible surface: 562.669  Positive charged surface: 354.75  Negative charged surface: 207.919  Volume: 342
  Hydrophobic surface: 381.998  Hydrophilic surface: 180.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.