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


SPECS-ZINC04104805

 MMsINC code: MMs03936998
Type: Neutral
Formula: C14H16O9
SMILES:   O1C2C(OC(=O)c3c2c(O)c(OC)c(O)c3)C(O)C(O)C1CO
InChI:   InChI=1/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8+,10-,12-,13+/m0/s1

Download   format file 
Drug Similarity  |  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)=135.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.273 g/mol  logS: -0.89935  SlogP: -1.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695542  Sterimol/B1: 2.80497  Sterimol/B2: 2.84153  Sterimol/B3: 3.43187
  Sterimol/B4: 7.66046  Sterimol/L: 13.1895 
 
 Surface and Volume Properties
  Accessible surface: 502.833  Positive charged surface: 358.469  Negative charged surface: 144.364  Volume: 266.625
  Hydrophobic surface: 228.484  Hydrophilic surface: 274.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.