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


ASINEX-ZINC00902788

 MMsINC code: MMs00213207
Type: Tautomer
Formula: C23H25NO6
SMILES:   O(C)c1cc(ccc1OC)CCN1C(\C(=C(\O)/C)\C(=O)C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H25NO6/c1-14(25)20-21(16-6-5-7-17(13-16)28-2)24(23(27)22(20)26)11-10-15-8-9-18(29-3)19(12-15)30-4/h5-9,12-13,21,25H,10-11H2,1-4H3/b20-14+/t21-/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)=145.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -4.08257  SlogP: 3.33497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759652  Sterimol/B1: 3.31206  Sterimol/B2: 3.67238  Sterimol/B3: 4.70188
  Sterimol/B4: 9.46627  Sterimol/L: 18.0125 
 
 Surface and Volume Properties
  Accessible surface: 660.787  Positive charged surface: 463.803  Negative charged surface: 196.984  Volume: 388.875
  Hydrophobic surface: 535.585  Hydrophilic surface: 125.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs00213203
ASINEX-ZINC00902788