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


ASINEX-ZINC04170584

 MMsINC code: MMs00314640
Type: Tautomer
Formula: C22H21NO6
SMILES:   O(C)c1ccc(cc1)C1N(CCC(O)=O)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H21NO6/c1-13-3-5-15(6-4-13)20(26)18-19(14-7-9-16(29-2)10-8-14)23(12-11-17(24)25)22(28)21(18)27/h3-10,18-19H,11-12H2,1-2H3,(H,24,25)/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)=84.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -4.163  SlogP: 2.52532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179035  Sterimol/B1: 2.69009  Sterimol/B2: 2.97357  Sterimol/B3: 6.39105
  Sterimol/B4: 8.80371  Sterimol/L: 16.5394 
 
 Surface and Volume Properties
  Accessible surface: 626.38  Positive charged surface: 386.625  Negative charged surface: 239.755  Volume: 364.875
  Hydrophobic surface: 417.604  Hydrophilic surface: 208.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs00314638
ASINEX-ZINC04170584