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


CHEMBRIDGE-ZINC02846342

 MMsINC code: MMs00726032
Type: Neutral
Formula: C19H20N2O4
SMILES:   O1c2c(OCC1C(NC(=O)C(=O)Nc1ccc(cc1)C)C)cccc2
InChI:   InChI=1/C19H20N2O4/c1-12-7-9-14(10-8-12)21-19(23)18(22)20-13(2)17-11-24-15-5-3-4-6-16(15)25-17/h3-10,13,17H,11H2,1-2H3,(H,20,22)(H,21,23)/t13-,17+/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)=104.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -4.60461  SlogP: 2.27822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311132  Sterimol/B1: 3.02896  Sterimol/B2: 3.432  Sterimol/B3: 3.50294
  Sterimol/B4: 6.20752  Sterimol/L: 19.3573 
 
 Surface and Volume Properties
  Accessible surface: 617.463  Positive charged surface: 381.223  Negative charged surface: 236.24  Volume: 324.125
  Hydrophobic surface: 497.803  Hydrophilic surface: 119.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.