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


INDOFINE-ZINC04349383

 MMsINC code: MMs02091998
Type: Neutral
Formula: C22H22O12
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(OC)c(O
)cc1
InChI:   InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18-,19+,22-/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)=187.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.406 g/mol  logS: -2.96148  SlogP: -0.4276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166522  Sterimol/B1: 2.1326  Sterimol/B2: 2.33497  Sterimol/B3: 6.17236
  Sterimol/B4: 11.8309  Sterimol/L: 14.2839 
 
 Surface and Volume Properties
  Accessible surface: 671.533  Positive charged surface: 501.762  Negative charged surface: 169.771  Volume: 395.25
  Hydrophobic surface: 359.743  Hydrophilic surface: 311.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.