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


PUBCHEM-ZINC06055838

 MMsINC code: MMs03516490
Type: Neutral
Formula: C25H18Cl3N3O3
SMILES:   Clc1cc(cc(Cl)c1OCc1ccccc1Cl)\C=C(\C(=O)Nc1ccc(NC(=O)C)cc1)/C
#N
InChI:   InChI=1/C25H18Cl3N3O3/c1-15(32)30-19-6-8-20(9-7-19)31-25(33)18(13-29)10-16-11-22(27)24(23(28)12-16)34-14-17-4-2-3-5-21(17)26/h2-12H,14H2,1H3,(H,30,32)(H,31,33)/b18-10-

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)=137.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.796 g/mol  logS: -8.47825  SlogP: 6.99628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427017  Sterimol/B1: 2.24052  Sterimol/B2: 4.12822  Sterimol/B3: 4.44787
  Sterimol/B4: 12.153  Sterimol/L: 19.8488 
 
 Surface and Volume Properties
  Accessible surface: 794.507  Positive charged surface: 365.267  Negative charged surface: 429.24  Volume: 444.5
  Hydrophobic surface: 649.819  Hydrophilic surface: 144.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.