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


CHEMDIV-ZINC01913287

 MMsINC code: MMs00869383
Type: Ionized
Formula: C26H22ClF3NO3+
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+](Cc1ccccc1)CC)c(O
)cc2
InChI:   InChI=1/C26H21ClF3NO3/c1-2-31(14-16-8-4-3-5-9-16)15-19-21(32)13-12-18-23(33)22(17-10-6-7-11-20(17)27)25(26(28,29)30)34-24(18)19/h3-13,32H,2,14-15H2,1H3/p+1

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)=78.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.913 g/mol  logS: -7.95558  SlogP: 6.152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131894  Sterimol/B1: 2.38797  Sterimol/B2: 3.01155  Sterimol/B3: 6.47903
  Sterimol/B4: 8.80874  Sterimol/L: 18.5492 
 
 Surface and Volume Properties
  Accessible surface: 721.196  Positive charged surface: 369.682  Negative charged surface: 351.514  Volume: 430.75
  Hydrophobic surface: 557.553  Hydrophilic surface: 163.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00869382
CHEMDIV-ZINC01913287