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


NCID-ZINC05923060

 MMsINC code: MMs02511434
Type: Neutral
Formula: C20H32O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OCCCCCCO
InChI:   InChI=1/C20H32O11/c1-12(22)27-11-16-17(28-13(2)23)18(29-14(3)24)19(30-15(4)25)20(31-16)26-10-8-6-5-7-9-21/h16-21H,5-11H2,1-4H3/t16-,17-,18-,19-,20+/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)=67.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.465 g/mol  logS: -2.17205  SlogP: 0.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222465  Sterimol/B1: 2.52459  Sterimol/B2: 2.92036  Sterimol/B3: 7.253
  Sterimol/B4: 12.7813  Sterimol/L: 17.5073 
 
 Surface and Volume Properties
  Accessible surface: 773.701  Positive charged surface: 536.195  Negative charged surface: 237.506  Volume: 412.875
  Hydrophobic surface: 580.03  Hydrophilic surface: 193.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.