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


ENAMINE-ZINC05079454

 MMsINC code: MMs01584816
Type: Neutral
Formula: C22H22ClNO4
SMILES:   Clc1ccc(cc1)C(=O)c1ccccc1C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C22H22ClNO4/c1-14(21(26)24-17-6-2-3-7-17)28-22(27)19-9-5-4-8-18(19)20(25)15-10-12-16(23)13-11-15/h4-5,8-14,17H,2-3,6-7H2,1H3,(H,24,26)/t14-/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)=93.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.874 g/mol  logS: -6.02941  SlogP: 4.1751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905225  Sterimol/B1: 2.17407  Sterimol/B2: 4.85356  Sterimol/B3: 6.16695
  Sterimol/B4: 8.47772  Sterimol/L: 16.2443 
 
 Surface and Volume Properties
  Accessible surface: 680.992  Positive charged surface: 377.68  Negative charged surface: 303.313  Volume: 374.75
  Hydrophobic surface: 586.063  Hydrophilic surface: 94.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.