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


IBS-ZINC04888707

 MMsINC code: MMs01904862
Type: Tautomer
Formula: C23H22FNO5
SMILES:   Fc1ccc(cc1)C1N(CC2OCCC2)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H22FNO5/c1-29-17-10-6-15(7-11-17)21(26)19-20(14-4-8-16(24)9-5-14)25(23(28)22(19)27)13-18-3-2-12-30-18/h4-11,18-20H,2-3,12-13H2,1H3/t18-,19-,20-/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)=109.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.429 g/mol  logS: -4.80132  SlogP: 3.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144777  Sterimol/B1: 2.36432  Sterimol/B2: 2.87328  Sterimol/B3: 7.01432
  Sterimol/B4: 7.87462  Sterimol/L: 17.2553 
 
 Surface and Volume Properties
  Accessible surface: 634.597  Positive charged surface: 412.902  Negative charged surface: 221.695  Volume: 376.5
  Hydrophobic surface: 525.42  Hydrophilic surface: 109.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs01904861
IBS-ZINC04888707