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


CHEMSTAR-ZINC04123152

 MMsINC code: MMs01107772
Type: Neutral
Formula: C23H18Cl2N2O3
SMILES:   Clc1ccc(cc1)CN1c2c(cc(Cl)cc2)C(O)(CC(=O)c2ccc(N)cc2)C1=O
InChI:   InChI=1/C23H18Cl2N2O3/c24-16-5-1-14(2-6-16)13-27-20-10-7-17(25)11-19(20)23(30,22(27)29)12-21(28)15-3-8-18(26)9-4-15/h1-11,30H,12-13,26H2/t23-/m1/s1

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)=107.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.314 g/mol  logS: -6.33937  SlogP: 5.1609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167607  Sterimol/B1: 3.33203  Sterimol/B2: 4.46208  Sterimol/B3: 5.23615
  Sterimol/B4: 9.90862  Sterimol/L: 15.0718 
 
 Surface and Volume Properties
  Accessible surface: 670.481  Positive charged surface: 319.653  Negative charged surface: 350.828  Volume: 387.125
  Hydrophobic surface: 532.693  Hydrophilic surface: 137.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.