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


NIH-ZINC01813679

 MMsINC code: MMs02523631
Type: Neutral
Formula: C22H22ClFN2O4
SMILES:   Clc1cc(ccc1OC)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccc(F)cc1
InChI:   InChI=1/C22H22ClFN2O4/c1-25(2)10-11-26-19(13-4-7-15(24)8-5-13)18(21(28)22(26)29)20(27)14-6-9-17(30-3)16(23)12-14/h4-9,12,18-19H,10-11H2,1-3H3/t18-,19+/m1/s1

Download   format file 
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)=98.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.879 g/mol  logS: -4.73848  SlogP: 3.0963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986891  Sterimol/B1: 3.24732  Sterimol/B2: 4.53858  Sterimol/B3: 5.89486
  Sterimol/B4: 7.8973  Sterimol/L: 18.3727 
 
 Surface and Volume Properties
  Accessible surface: 683.569  Positive charged surface: 409.696  Negative charged surface: 273.873  Volume: 389.375
  Hydrophobic surface: 581.391  Hydrophilic surface: 102.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs02523634
NIH-ZINC01813679


MMs02523636
NIH-ZINC01813679


MMs02523638
NIH-ZINC01813679


MMs02523633
NIH-ZINC01813679


MMs02523635
NIH-ZINC01813679


MMs02523632
NIH-ZINC01813679


MMs02523637
NIH-ZINC01813679