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


IFLAB-ZINC02705516

 MMsINC code: MMs01996782
Type: Neutral
Formula: C23H22ClNO4
SMILES:   Clc1cc(ccc1)C1N(CC=C)C(=O)C(O)=C1C(=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/h4,6-10,12-13,20,27H,1,5,11H2,2-3H3/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)=84.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.885 g/mol  logS: -5.63118  SlogP: 4.90692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166023  Sterimol/B1: 2.71712  Sterimol/B2: 3.46755  Sterimol/B3: 6.56452
  Sterimol/B4: 7.15454  Sterimol/L: 16.6291 
 
 Surface and Volume Properties
  Accessible surface: 669.903  Positive charged surface: 381.585  Negative charged surface: 288.318  Volume: 386.75
  Hydrophobic surface: 496.23  Hydrophilic surface: 173.673
 
 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:  
   

Ions/Tautomers related molecules


MMs01996785
IFLAB-ZINC02705516


MMs01996783
IFLAB-ZINC02705516


MMs01996784
IFLAB-ZINC02705516