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


PUBCHEM-ZINC06864523

 MMsINC code: MMs03882695
Type: Neutral
Formula: C22H25NO6
SMILES:   O1C(=CC(CC1OCCOCCO)c1ccccc1)C(=O)Nc1ccccc1O
InChI:   InChI=1/C22H25NO6/c24-10-11-27-12-13-28-21-15-17(16-6-2-1-3-7-16)14-20(29-21)22(26)23-18-8-4-5-9-19(18)25/h1-9,14,17,21,24-25H,10-13,15H2,(H,23,26)/t17-,21-/m1/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)=101.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -3.83526  SlogP: 2.7703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110175  Sterimol/B1: 2.56144  Sterimol/B2: 4.00572  Sterimol/B3: 4.45003
  Sterimol/B4: 12.0554  Sterimol/L: 17.8528 
 
 Surface and Volume Properties
  Accessible surface: 716.91  Positive charged surface: 494.853  Negative charged surface: 222.057  Volume: 382.75
  Hydrophobic surface: 568.892  Hydrophilic surface: 148.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.