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


PUBCHEM-ZINC06054245

 MMsINC code: MMs03516013
Type: Neutral
Formula: C21H19NO3
SMILES:   O(CC=C)C(=O)/C(/NC(=O)\C=C/c1ccccc1)=C\c1ccccc1
InChI:   InChI=1/C21H19NO3/c1-2-15-25-21(24)19(16-18-11-7-4-8-12-18)22-20(23)14-13-17-9-5-3-6-10-17/h2-14,16H,1,15H2,(H,22,23)/b14-13-,19-16-

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)=131.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -5.2805  SlogP: 3.5863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160483  Sterimol/B1: 2.57709  Sterimol/B2: 4.29269  Sterimol/B3: 4.4418
  Sterimol/B4: 10.7223  Sterimol/L: 14.4411 
 
 Surface and Volume Properties
  Accessible surface: 623.651  Positive charged surface: 352.133  Negative charged surface: 271.518  Volume: 333.75
  Hydrophobic surface: 512.761  Hydrophilic surface: 110.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.