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


ENAMINE-ZINC03279857

 MMsINC code: MMs01347327
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1ccc(Oc2cc(ccc2)C2NC(=O)NC(=C)C2C(OCC)=O)cc1
InChI:   InChI=1/C20H19ClN2O4/c1-3-26-19(24)17-12(2)22-20(25)23-18(17)13-5-4-6-16(11-13)27-15-9-7-14(21)8-10-15/h4-11,17-18H,2-3H2,1H3,(H2,22,23,25)/t17-,18+/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)=66.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -5.09171  SlogP: 4.2747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.083871  Sterimol/B1: 2.45577  Sterimol/B2: 3.8058  Sterimol/B3: 4.49858
  Sterimol/B4: 7.58719  Sterimol/L: 19.918 
 
 Surface and Volume Properties
  Accessible surface: 649.896  Positive charged surface: 362.484  Negative charged surface: 287.412  Volume: 349.375
  Hydrophobic surface: 489.056  Hydrophilic surface: 160.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.