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


ASINEX-ZINC00930911

MMsINC code: MMs00224628

Type: Neutral
Formula: C31H32N2O6
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1ccc(cc1)C(=O
)C)cccc2
InChI:   InChI=1/C31H32N2O6/c1-20(34)21-11-15-24(16-12-21)33(31(37)28-19-38-26-9-5-6-10-27(26)39-28)29(22-13-17-25(35)18-14-22)30(36)32-23-7-3-2-4-8-23/h5-6,9-18,23,28-29,35H,2-4,7-8,19H2,1H3,(H,32,36)/t28-,29-/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)=172.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.605 g/mol  logS: -6.88685  SlogP: 5.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16939  Sterimol/B1: 2.15719  Sterimol/B2: 2.5404  Sterimol/B3: 7.45971
  Sterimol/B4: 12.6261  Sterimol/L: 19.4334 
 
 Surface and Volume Properties
  Accessible surface: 824.417  Positive charged surface: 531.066  Negative charged surface: 293.35  Volume: 501.125
  Hydrophobic surface: 676.684  Hydrophilic surface: 147.733
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.