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


NCID-ZINC01617741

 MMsINC code: MMs02266771
Type: Neutral
Formula: C21H40O6
SMILES:   O1C(C(O)(C(O)C(C(OC)OC)C)C)C(C)C(OC1(C)C)C(C=C(C)C)C
InChI:   InChI=1/C21H40O6/c1-12(2)11-13(3)16-14(4)18(27-20(6,7)26-16)21(8,23)17(22)15(5)19(24-9)25-10/h11,13-19,22-23H,1-10H3/t13-,14+,15-,16-,17-,18-,21+/m0/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)=189.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.545 g/mol  logS: -3.18443  SlogP: 3.1118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12569  Sterimol/B1: 2.39405  Sterimol/B2: 4.90041  Sterimol/B3: 5.95039
  Sterimol/B4: 6.0675  Sterimol/L: 17.7281 
 
 Surface and Volume Properties
  Accessible surface: 663.984  Positive charged surface: 497.205  Negative charged surface: 166.778  Volume: 400.25
  Hydrophobic surface: 525.261  Hydrophilic surface: 138.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.