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


CHEMBRIDGE-ZINC02991923

 MMsINC code: MMs00747384
Type: Neutral
Formula: C19H21NO3
SMILES:   O(CCNC(=O)\C=C\c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C19H21NO3/c1-15-3-8-18(9-4-15)23-14-13-20-19(21)12-7-16-5-10-17(22-2)11-6-16/h3-12H,13-14H2,1-2H3,(H,20,21)/b12-7+

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)=74.4196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.40585  SlogP: 3.21202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235959  Sterimol/B1: 2.74885  Sterimol/B2: 3.09304  Sterimol/B3: 3.74651
  Sterimol/B4: 7.46223  Sterimol/L: 19.7477 
 
 Surface and Volume Properties
  Accessible surface: 625.917  Positive charged surface: 402.871  Negative charged surface: 223.047  Volume: 318.875
  Hydrophobic surface: 561.48  Hydrophilic surface: 64.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.