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


CHEMBRIDGE-ZINC02324682

 MMsINC code: MMs00707249
Type: Neutral
Formula: C20H22N2O4
SMILES:   O(C)c1cc(ccc1OC)C1([N+]([O-])=C(C(=[N+]1[O-])CC)c1ccccc1)C
InChI:   InChI=1/C20H22N2O4/c1-5-16-19(14-9-7-6-8-10-14)22(24)20(2,21(16)23)15-11-12-17(25-3)18(13-15)26-4/h6-13H,5H2,1-4H3/t20-/m1/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)=159.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -5.48706  SlogP: 3.5625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163645  Sterimol/B1: 2.20183  Sterimol/B2: 4.13567  Sterimol/B3: 4.90989
  Sterimol/B4: 9.91536  Sterimol/L: 15.8596 
 
 Surface and Volume Properties
  Accessible surface: 600.89  Positive charged surface: 405.974  Negative charged surface: 194.916  Volume: 339.25
  Hydrophobic surface: 522.188  Hydrophilic surface: 78.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.