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


PUBCHEM-ZINC06070672

 MMsINC code: MMs03523515
Type: Neutral
Formula: C13H16O8
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc(ccc1O)C
InChI:   InChI=1/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9-,10+,11-,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)=98.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.263 g/mol  logS: -1.10766  SlogP: -1.02838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105703  Sterimol/B1: 2.55859  Sterimol/B2: 2.98368  Sterimol/B3: 4.80092
  Sterimol/B4: 7.08307  Sterimol/L: 12.7219 
 
 Surface and Volume Properties
  Accessible surface: 499.798  Positive charged surface: 313.121  Negative charged surface: 186.677  Volume: 253.375
  Hydrophobic surface: 241.418  Hydrophilic surface: 258.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03523516
PUBCHEM-ZINC06070672