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


CHEMDIV-ZINC02413889

 MMsINC code: MMs00875271
Type: Neutral
Formula: C22H21ClFNO3
SMILES:   Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CCCC)Cc1ccc(F)cc1
InChI:   InChI=1/C22H21ClFNO3/c1-2-3-4-15-9-20(26)28-21-17(15)10-19(23)22-18(21)12-25(13-27-22)11-14-5-7-16(24)8-6-14/h5-10H,2-4,11-13H2,1H3

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)=80.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.865 g/mol  logS: -7.2204  SlogP: 5.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421003  Sterimol/B1: 2.61484  Sterimol/B2: 3.70683  Sterimol/B3: 4.54213
  Sterimol/B4: 7.60589  Sterimol/L: 19.6223 
 
 Surface and Volume Properties
  Accessible surface: 660.003  Positive charged surface: 376.9  Negative charged surface: 283.104  Volume: 365.125
  Hydrophobic surface: 545.174  Hydrophilic surface: 114.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.