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


NCID-ZINC05431613

 MMsINC code: MMs02461089
Type: Neutral
Formula: C19H28O14
SMILES:   O1C(COC(OCC)=O)C(OC(OCC)=O)C(OC(OCC)=O)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C19H28O14/c1-6-25-17(22)28-9-12-13(32-18(23)26-7-2)14(33-19(24)27-8-3)15(29-10(4)20)16(31-12)30-11(5)21/h12-16H,6-9H2,1-5H3/t12-,13+,14-,15-,16+/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)=50.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.419 g/mol  logS: -3.03041  SlogP: 1.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180818  Sterimol/B1: 2.25455  Sterimol/B2: 5.45514  Sterimol/B3: 5.62375
  Sterimol/B4: 12.0597  Sterimol/L: 17.7289 
 
 Surface and Volume Properties
  Accessible surface: 793.24  Positive charged surface: 544.918  Negative charged surface: 248.322  Volume: 415.25
  Hydrophobic surface: 532.007  Hydrophilic surface: 261.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.