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


IBS-ZINC04870917

 MMsINC code: MMs01903866
Type: Tautomer
Formula: C23H18FNO5
SMILES:   Fc1ccccc1C\1N(Cc2occc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)cc1
InChI:   InChI=1/C23H18FNO5/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/h2-12,20,26H,13H2,1H3/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)=114.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.397 g/mol  logS: -5.72743  SlogP: 4.4111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113155  Sterimol/B1: 3.26804  Sterimol/B2: 5.18626  Sterimol/B3: 5.22967
  Sterimol/B4: 5.43943  Sterimol/L: 17.1228 
 
 Surface and Volume Properties
  Accessible surface: 599.648  Positive charged surface: 356.885  Negative charged surface: 242.764  Volume: 364
  Hydrophobic surface: 488.749  Hydrophilic surface: 110.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01903863
IBS-ZINC04870917