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


CHEMBRIDGE-ZINC04312109

 MMsINC code: MMs00767988
Type: Neutral
Formula: C22H22ClNO5
SMILES:   Clc1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H22ClNO5/c1-3-29-17-9-7-14(8-10-17)20(25)18-19(15-5-4-6-16(23)13-15)24(11-12-28-2)22(27)21(18)26/h4-10,13,18-19H,3,11-12H2,1-2H3/t18-,19+/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)=89.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.873 g/mol  logS: -5.01546  SlogP: 3.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870526  Sterimol/B1: 4.06684  Sterimol/B2: 4.48075  Sterimol/B3: 6.02676
  Sterimol/B4: 7.16331  Sterimol/L: 17.547 
 
 Surface and Volume Properties
  Accessible surface: 692.506  Positive charged surface: 406.636  Negative charged surface: 285.87  Volume: 385.375
  Hydrophobic surface: 571.837  Hydrophilic surface: 120.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00767991
CHEMBRIDGE-ZINC04312109


MMs00767990
CHEMBRIDGE-ZINC04312109


MMs00767989
CHEMBRIDGE-ZINC04312109