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


ENAMINE-ZINC02068205

 MMsINC code: MMs01247830
Type: Neutral
Formula: C19H19Cl2NO4
SMILES:   ClCC(OC(=O)c1ccc(N2C(=O)C3C(C4CC3CC4)C2=O)cc1)CCl
InChI:   InChI=1/C19H19Cl2NO4/c20-8-14(9-21)26-19(25)10-3-5-13(6-4-10)22-17(23)15-11-1-2-12(7-11)16(15)18(22)24/h3-6,11-12,14-16H,1-2,7-9H2/t11-,12+,15+,16-

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)=99.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.27 g/mol  logS: -5.43838  SlogP: 3.2251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537067  Sterimol/B1: 2.70023  Sterimol/B2: 3.75428  Sterimol/B3: 4.35559
  Sterimol/B4: 5.06784  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 612.3  Positive charged surface: 327.754  Negative charged surface: 284.545  Volume: 341.125
  Hydrophobic surface: 408.291  Hydrophilic surface: 204.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.