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


IFLAB-ZINC02705516

 MMsINC code: MMs01996785
Type: Tautomer
Formula: C23H22ClNO4
SMILES:   Clc1cc(ccc1)C\1N(CC=C)C(=O)C(=O)/C/1=C(\O)/c1cc(C)c(OCC)cc1
InChI:   InChI=1/C23H22ClNO4/c1-4-11-25-20(15-7-6-8-17(24)13-15)19(22(27)23(25)28)21(26)16-9-10-18(29-5-2)14(3)12-16/h4,6-10,12-13,20,26H,1,5,11H2,2-3H3/b21-19+/t20-/m0/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)=109.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.885 g/mol  logS: -5.63118  SlogP: 4.75032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0691406  Sterimol/B1: 4.32837  Sterimol/B2: 4.35211  Sterimol/B3: 4.62052
  Sterimol/B4: 5.95886  Sterimol/L: 17.7853 
 
 Surface and Volume Properties
  Accessible surface: 660.738  Positive charged surface: 376.987  Negative charged surface: 283.751  Volume: 384.75
  Hydrophobic surface: 506.165  Hydrophilic surface: 154.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01996782
IFLAB-ZINC02705516