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


IBS-ZINC01747797

 MMsINC code: MMs01772447
Type: Ionized
Formula: C23H22ClF3NO3+
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+]1CCCCC1C)c(O)cc2
InChI:   InChI=1/C23H21ClF3NO3/c1-13-6-4-5-11-28(13)12-16-18(29)10-9-15-20(30)19(14-7-2-3-8-17(14)24)22(23(25,26)27)31-21(15)16/h2-3,7-10,13,29H,4-6,11-12H2,1H3/p+1/t13-/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)=69.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.88 g/mol  logS: -6.94183  SlogP: 5.2379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162017  Sterimol/B1: 2.14978  Sterimol/B2: 3.16452  Sterimol/B3: 6.8964
  Sterimol/B4: 8.2782  Sterimol/L: 15.0983 
 
 Surface and Volume Properties
  Accessible surface: 633.03  Positive charged surface: 353.673  Negative charged surface: 279.357  Volume: 390.875
  Hydrophobic surface: 483.663  Hydrophilic surface: 149.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01772446
IBS-ZINC01747797