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


ASINEX-ZINC04541052

 MMsINC code: MMs00350987
Type: Neutral
Formula: C24H27NO6
SMILES:   O(C)c1cc(ccc1O)C1N(CCCOC)C(=O)C(O)=C1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C24H27NO6/c1-14-6-7-15(2)17(12-14)22(27)20-21(16-8-9-18(26)19(13-16)31-4)25(10-5-11-30-3)24(29)23(20)28/h6-9,12-13,21,26,28H,5,10-11H2,1-4H3/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)=106.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.84328  SlogP: 3.72794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172518  Sterimol/B1: 2.11822  Sterimol/B2: 5.73513  Sterimol/B3: 6.29491
  Sterimol/B4: 7.00703  Sterimol/L: 17.3838 
 
 Surface and Volume Properties
  Accessible surface: 704.411  Positive charged surface: 516.806  Negative charged surface: 187.605  Volume: 409.5
  Hydrophobic surface: 554.869  Hydrophilic surface: 149.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules


MMs00350988
ASINEX-ZINC04541052


MMs00350989
ASINEX-ZINC04541052


MMs00350990
ASINEX-ZINC04541052