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


PUBCHEM-ZINC05068334

 MMsINC code: MMs03196782
Type: Neutral
Formula: C17H18N2O4
SMILES:   O(CC(O\N=C(\N)/c1cc(ccc1)C)=O)c1cc(OC)ccc1
InChI:   InChI=1/C17H18N2O4/c1-12-5-3-6-13(9-12)17(18)19-23-16(20)11-22-15-8-4-7-14(10-15)21-2/h3-10H,11H2,1-2H3,(H2,18,19)

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)=114.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -4.52935  SlogP: 2.24612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00361146  Sterimol/B1: 2.37868  Sterimol/B2: 2.51207  Sterimol/B3: 3.54022
  Sterimol/B4: 5.42912  Sterimol/L: 21.1045 
 
 Surface and Volume Properties
  Accessible surface: 604.042  Positive charged surface: 385.787  Negative charged surface: 218.255  Volume: 300.5
  Hydrophobic surface: 476.807  Hydrophilic surface: 127.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.