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


CHEMBRIDGE-ZINC04986131

 MMsINC code: MMs00819863
Type: Neutral
Formula: C19H22N2O5
SMILES:   O(C)c1cc(ccc1OC)/C(=N/OC(=O)C(Oc1ccccc1)CC)/N
InChI:   InChI=1/C19H22N2O5/c1-4-15(25-14-8-6-5-7-9-14)19(22)26-21-18(20)13-10-11-16(23-2)17(12-13)24-3/h5-12,15H,4H2,1-3H3,(H2,20,21)/t15-/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)=151.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -4.63479  SlogP: 2.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040264  Sterimol/B1: 2.4638  Sterimol/B2: 2.90695  Sterimol/B3: 5.25384
  Sterimol/B4: 6.60889  Sterimol/L: 19.2003 
 
 Surface and Volume Properties
  Accessible surface: 649.85  Positive charged surface: 444.157  Negative charged surface: 205.693  Volume: 340.375
  Hydrophobic surface: 507.127  Hydrophilic surface: 142.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.