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


IBS-ZINC04312219

 MMsINC code: MMs01884237
Type: Tautomer
Formula: C26H22FNO3
SMILES:   Fc1ccc(cc1)C\1N(CCc2ccccc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C26H22FNO3/c1-17-7-9-20(10-8-17)24(29)22-23(19-11-13-21(27)14-12-19)28(26(31)25(22)30)16-15-18-5-3-2-4-6-18/h2-14,23,29H,15-16H2,1H3/b24-22+/t23-/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)=112.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.464 g/mol  logS: -6.46087  SlogP: 4.89399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0826128  Sterimol/B1: 2.97926  Sterimol/B2: 4.07935  Sterimol/B3: 4.52777
  Sterimol/B4: 8.5409  Sterimol/L: 19.7154 
 
 Surface and Volume Properties
  Accessible surface: 683.517  Positive charged surface: 361.028  Negative charged surface: 322.489  Volume: 398.625
  Hydrophobic surface: 598.61  Hydrophilic surface: 84.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01884234
IBS-ZINC04312219