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


PUBCHEM-ZINC06283078

 MMsINC code: MMs03659055
Type: Neutral
Formula: C22H22ClNO6
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CC(O)C)C(=O)C1=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C22H22ClNO6/c1-12(25)11-24-19(16-9-8-15(29-2)10-17(16)30-3)18(21(27)22(24)28)20(26)13-4-6-14(23)7-5-13/h4-10,12,18-19,25H,11H2,1-3H3/t12-,18+,19+/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)=111.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.872 g/mol  logS: -4.72066  SlogP: 2.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264685  Sterimol/B1: 3.77207  Sterimol/B2: 4.48248  Sterimol/B3: 6.24229
  Sterimol/B4: 7.59457  Sterimol/L: 15.9338 
 
 Surface and Volume Properties
  Accessible surface: 631.347  Positive charged surface: 375.501  Negative charged surface: 255.846  Volume: 383.375
  Hydrophobic surface: 467.016  Hydrophilic surface: 164.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.