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


CHEMBRIDGE-ZINC04845276

 MMsINC code: MMs00801632
Type: Tautomer
Formula: C23H24FNO5
SMILES:   Fc1ccccc1C\1N(CCCOC)C(=O)C(=O)/C/1=C(/O)\c1ccc(OCC)cc1
InChI:   InChI=1/C23H24FNO5/c1-3-30-16-11-9-15(10-12-16)21(26)19-20(17-7-4-5-8-18(17)24)25(13-6-14-29-2)23(28)22(19)27/h4-5,7-12,20,26H,3,6,13-14H2,1-2H3/b21-19-/t20-/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)=92.7543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.445 g/mol  logS: -4.87958  SlogP: 3.7781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106542  Sterimol/B1: 2.46874  Sterimol/B2: 3.5406  Sterimol/B3: 5.73291
  Sterimol/B4: 8.81497  Sterimol/L: 17.9662 
 
 Surface and Volume Properties
  Accessible surface: 659.269  Positive charged surface: 443.197  Negative charged surface: 216.072  Volume: 385.125
  Hydrophobic surface: 508.609  Hydrophilic surface: 150.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs00801631
CHEMBRIDGE-ZINC04845276