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


CHEMBRIDGE-ZINC01135514

 MMsINC code: MMs00668404
Type: Tautomer
Formula: C23H22FNO5
SMILES:   Fc1ccccc1C\1N(CC2OCCC2)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1
InChI:   InChI=1/C23H22FNO5/c1-29-15-10-8-14(9-11-15)21(26)19-20(17-6-2-3-7-18(17)24)25(23(28)22(19)27)13-16-5-4-12-30-16/h2-3,6-11,16,20,26H,4-5,12-13H2,1H3/b21-19-/t16-,20+/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)=105.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.429 g/mol  logS: -4.90298  SlogP: 3.5305  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222809  Sterimol/B1: 2.45833  Sterimol/B2: 3.46123  Sterimol/B3: 6.24454
  Sterimol/B4: 8.33681  Sterimol/L: 15.3785 
 
 Surface and Volume Properties
  Accessible surface: 630.154  Positive charged surface: 420.533  Negative charged surface: 209.621  Volume: 375.25
  Hydrophobic surface: 507.577  Hydrophilic surface: 122.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs00668403
CHEMBRIDGE-ZINC01135514