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


MICROSOURCE-ZINC03978518

 MMsINC code: MMs02189188
Type: Neutral
Formula: C21H30O14
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)
C)C(=O)C
InChI:   InChI=1/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3/t17-,18-,19-,20+,21-/m1/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)=86.3839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.457 g/mol  logS: -2.49925  SlogP: -0.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258534  Sterimol/B1: 3.64405  Sterimol/B2: 4.73491  Sterimol/B3: 6.54621
  Sterimol/B4: 8.01224  Sterimol/L: 17.2319 
 
 Surface and Volume Properties
  Accessible surface: 779.284  Positive charged surface: 473.282  Negative charged surface: 306.002  Volume: 445.75
  Hydrophobic surface: 597.7  Hydrophilic surface: 181.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.