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


MDPI-ZINC04235275

 MMsINC code: MMs02184238
Type: Neutral
Formula: C22H18Cl2N2O3
SMILES:   ClC(C(Cl)c1ccccc1)c1cc2c(NC(C2O)c2ccccc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C22H18Cl2N2O3/c23-19(13-7-3-1-4-8-13)20(24)16-11-15-17(12-18(16)26(28)29)25-21(22(15)27)14-9-5-2-6-10-14/h1-12,19-22,25,27H/t19-,20+,21+,22-/m1/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)=167.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.303 g/mol  logS: -6.93135  SlogP: 6.437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927049  Sterimol/B1: 2.84349  Sterimol/B2: 3.31575  Sterimol/B3: 6.49168
  Sterimol/B4: 6.94648  Sterimol/L: 18.653 
 
 Surface and Volume Properties
  Accessible surface: 630.607  Positive charged surface: 301.027  Negative charged surface: 329.579  Volume: 374.25
  Hydrophobic surface: 424.662  Hydrophilic surface: 205.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.