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


ENAMINE-ZINC06113899

 MMsINC code: MMs01657876
Type: Neutral
Formula: C21H22FNO4
SMILES:   Fc1cc(OC)ccc1C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C21H22FNO4/c1-13(27-21(25)17-11-10-15(26-2)12-18(17)22)20(24)23-19-9-5-7-14-6-3-4-8-16(14)19/h3-4,6,8,10-13,19H,5,7,9H2,1-2H3,(H,23,24)/t13-,19-/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)=86.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.408 g/mol  logS: -5.28051  SlogP: 3.66887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542271  Sterimol/B1: 2.15795  Sterimol/B2: 4.0024  Sterimol/B3: 5.67302
  Sterimol/B4: 6.20229  Sterimol/L: 19.496 
 
 Surface and Volume Properties
  Accessible surface: 636.674  Positive charged surface: 410.055  Negative charged surface: 226.619  Volume: 348.5
  Hydrophobic surface: 544.468  Hydrophilic surface: 92.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.