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


IBS-ZINC04843893

 MMsINC code: MMs01900776
Type: Neutral
Formula: C22H23FN2O4
SMILES:   Fc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C22H23FN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-15-8-10-17(23)11-9-15)24-20(26)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13-/t19-/m0/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)=130.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.434 g/mol  logS: -5.89309  SlogP: 3.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128913  Sterimol/B1: 2.5665  Sterimol/B2: 6.35872  Sterimol/B3: 6.56355
  Sterimol/B4: 7.00034  Sterimol/L: 16.1441 
 
 Surface and Volume Properties
  Accessible surface: 665.116  Positive charged surface: 362.131  Negative charged surface: 302.985  Volume: 375.375
  Hydrophobic surface: 487.957  Hydrophilic surface: 177.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01900777
IBS-ZINC04843893