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


PUBCHEM-ZINC04682404

 MMsINC code: MMs03155761
Type: Neutral
Formula: C20H24N2O5
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C20H24N2O5/c1-13(2)17(20(25)26-3)22-18(23)15(12-14-8-5-4-6-9-14)21-19(24)16-10-7-11-27-16/h4-11,13,15,17H,12H2,1-3H3,(H,21,24)(H,22,23)/t15-,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)=106.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.42344  SlogP: 1.93447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106619  Sterimol/B1: 3.07568  Sterimol/B2: 5.18104  Sterimol/B3: 5.51225
  Sterimol/B4: 7.91312  Sterimol/L: 15.9916 
 
 Surface and Volume Properties
  Accessible surface: 641.714  Positive charged surface: 405.128  Negative charged surface: 236.586  Volume: 357.5
  Hydrophobic surface: 521.96  Hydrophilic surface: 119.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.