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


NCID-ZINC05809662

 MMsINC code: MMs02499445
Type: Ionized
Formula: C21H21O10-
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])C1(O)CO)c1ccc(OC)c(OC)c1OC
InChI:   InChI=1/C21H22O10/c1-26-12-5-4-10(18(27-2)19(12)28-3)16-11-6-14-15(30-9-29-14)7-13(11)31-21(25,8-22)17(16)20(23)24/h4-7,16-17,22,25H,8-9H2,1-3H3,(H,23,24)/p-1/t16-,17-,21+/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)=97.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.389 g/mol  logS: -3.03148  SlogP: 0.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316106  Sterimol/B1: 1.98137  Sterimol/B2: 5.71937  Sterimol/B3: 6.91319
  Sterimol/B4: 8.02069  Sterimol/L: 13.3795 
 
 Surface and Volume Properties
  Accessible surface: 638.554  Positive charged surface: 469.36  Negative charged surface: 169.194  Volume: 373.75
  Hydrophobic surface: 441.006  Hydrophilic surface: 197.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs02499444
NCID-ZINC05809662