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


CHEMDIV-ZINC01913284

 MMsINC code: MMs00869380
Type: Neutral
Formula: C26H21ClF3NO3
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(CN(Cc1ccccc1)CC)c(O)c
c2
InChI:   InChI=1/C26H21ClF3NO3/c1-2-31(14-16-6-4-3-5-7-16)15-20-21(32)13-12-19-23(33)22(17-8-10-18(27)11-9-17)25(26(28,29)30)34-24(19)20/h3-13,32H,2,14-15H2,1H3

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)=123.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.905 g/mol  logS: -7.97997  SlogP: 7.5691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.092469  Sterimol/B1: 2.10748  Sterimol/B2: 2.21798  Sterimol/B3: 6.12996
  Sterimol/B4: 7.95419  Sterimol/L: 20.5146 
 
 Surface and Volume Properties
  Accessible surface: 703.108  Positive charged surface: 349.887  Negative charged surface: 353.222  Volume: 423.375
  Hydrophobic surface: 536.829  Hydrophilic surface: 166.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00869381
CHEMDIV-ZINC01913284