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


IBS-ZINC05208493

 MMsINC code: MMs01930959
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCC)cc1O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H22N2O5/c1-4-26-16-10-11-17(18(24)12-16)19-20(13(3)22-23-19)28-15-8-6-14(7-9-15)21(25)27-5-2/h6-12,24H,4-5H2,1-3H3,(H,22,23)

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)=110.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -5.03678  SlogP: 4.45842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159946  Sterimol/B1: 2.20662  Sterimol/B2: 4.54756  Sterimol/B3: 4.88284
  Sterimol/B4: 11.6174  Sterimol/L: 16.3184 
 
 Surface and Volume Properties
  Accessible surface: 676.961  Positive charged surface: 453.89  Negative charged surface: 223.071  Volume: 360.875
  Hydrophobic surface: 490.211  Hydrophilic surface: 186.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.