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


ASINEX-ZINC01099676

 MMsINC code: MMs00228876
Type: Neutral
Formula: C22H23NO4
SMILES:   O1CC(C2(O)c3c(N(Cc4ccccc4)C2=O)cccc3)C(=O)CC1(C)C
InChI:   InChI=1/C22H23NO4/c1-21(2)12-19(24)17(14-27-21)22(26)16-10-6-7-11-18(16)23(20(22)25)13-15-8-4-3-5-9-15/h3-11,17,26H,12-14H2,1-2H3/t17-,22+/m1/s1

Download   format file 
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)=92.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.08439  SlogP: 3.3831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24511  Sterimol/B1: 3.86114  Sterimol/B2: 4.01252  Sterimol/B3: 5.30798
  Sterimol/B4: 6.72326  Sterimol/L: 13.0282 
 
 Surface and Volume Properties
  Accessible surface: 561.063  Positive charged surface: 347.849  Negative charged surface: 213.214  Volume: 351.875
  Hydrophobic surface: 437.032  Hydrophilic surface: 124.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.