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


PUBCHEM-ZINC06072052

 MMsINC code: MMs03524919
Type: Neutral
Formula: C21H24N2O6
SMILES:   O1C(C)C(O)C(O)C(O)C1OCCC(=O)c1ncc(c2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C21H24N2O6/c1-10-9-22-16(17-15(10)12-5-3-4-6-13(12)23-17)14(24)7-8-28-21-20(27)19(26)18(25)11(2)29-21/h3-6,9,11,18-21,23,25-27H,7-8H2,1-2H3/t11-,18-,19+,20+,21+/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)=109.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -2.79798  SlogP: 1.44142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603587  Sterimol/B1: 2.32997  Sterimol/B2: 3.89404  Sterimol/B3: 4.59229
  Sterimol/B4: 7.96074  Sterimol/L: 18.7953 
 
 Surface and Volume Properties
  Accessible surface: 667.63  Positive charged surface: 437.509  Negative charged surface: 218.198  Volume: 367.5
  Hydrophobic surface: 454.394  Hydrophilic surface: 213.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.