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


NCID-ZINC05566502

 MMsINC code: MMs02475467
Type: Neutral
Formula: C11H16O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC1OC(=O)C=C1
InChI:   InChI=1/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6-,8+,9+,10+,11-/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)=82.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.241 g/mol  logS: -0.15806  SlogP: -2.7155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118308  Sterimol/B1: 2.53847  Sterimol/B2: 4.15019  Sterimol/B3: 4.99729
  Sterimol/B4: 5.81958  Sterimol/L: 13.1076 
 
 Surface and Volume Properties
  Accessible surface: 484.976  Positive charged surface: 339.641  Negative charged surface: 145.335  Volume: 232.125
  Hydrophobic surface: 226.459  Hydrophilic surface: 258.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.