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


IFLAB-ZINC04032919

 MMsINC code: MMs02008058
Type: Neutral
Formula: C21H20Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NCCC1=Cc2c(NC1=O)c(ccc2C)C
InChI:   InChI=1/C21H20Cl2N2O3/c1-12-3-4-13(2)20-16(12)9-14(21(27)25-20)7-8-24-19(26)11-28-18-6-5-15(22)10-17(18)23/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H,25,27)

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)=86.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.308 g/mol  logS: -6.22696  SlogP: 4.53104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391079  Sterimol/B1: 2.17932  Sterimol/B2: 3.79881  Sterimol/B3: 5.12009
  Sterimol/B4: 7.57892  Sterimol/L: 22.0803 
 
 Surface and Volume Properties
  Accessible surface: 698.583  Positive charged surface: 358.28  Negative charged surface: 340.302  Volume: 376.125
  Hydrophobic surface: 589.563  Hydrophilic surface: 109.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.