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


ASINEX-ZINC00864429

 MMsINC code: MMs00198923
Type: Tautomer
Formula: C25H27NO5
SMILES:   O1CCCC1CN1C(\C(=C(\O)/c2ccc(cc2)C)\C(=O)C1=O)c1ccc(OCC)cc1
InChI:   InChI=1/C25H27NO5/c1-3-30-19-12-10-17(11-13-19)22-21(23(27)18-8-6-16(2)7-9-18)24(28)25(29)26(22)15-20-5-4-14-31-20/h6-13,20,22,27H,3-5,14-15H2,1-2H3/b23-21+/t20-,22+/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)=108.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -5.40913  SlogP: 4.08992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131156  Sterimol/B1: 2.0723  Sterimol/B2: 4.32513  Sterimol/B3: 4.4993
  Sterimol/B4: 13.0439  Sterimol/L: 16.7769 
 
 Surface and Volume Properties
  Accessible surface: 715.083  Positive charged surface: 489.261  Negative charged surface: 225.822  Volume: 410.875
  Hydrophobic surface: 588.674  Hydrophilic surface: 126.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00198921
ASINEX-ZINC00864429