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


PUBCHEM-ZINC06302269

 MMsINC code: MMs03667407
Type: Neutral
Formula: C18H18N2O3
SMILES:   OC(=O)CC\C(=N\NC(=O)c1cc(ccc1)C)\c1ccccc1
InChI:   InChI=1/C18H18N2O3/c1-13-6-5-9-15(12-13)18(23)20-19-16(10-11-17(21)22)14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/b19-16-

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)=89.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.07055  SlogP: 2.99392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420155  Sterimol/B1: 3.01794  Sterimol/B2: 3.23264  Sterimol/B3: 3.27364
  Sterimol/B4: 7.80121  Sterimol/L: 16.8396 
 
 Surface and Volume Properties
  Accessible surface: 576.81  Positive charged surface: 324.605  Negative charged surface: 252.205  Volume: 302.375
  Hydrophobic surface: 419.974  Hydrophilic surface: 156.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03667408
PUBCHEM-ZINC06302269