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


COMGENEX-ZINC06739872

MMsINC code: MMs01198730

Type: Neutral
Formula: C21H26N2O5
SMILES:   O(CC(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)C)c1ccccc1
InChI:   InChI=1/C21H26N2O5/c1-13-18(14(2)23(5)19(13)21(26)27-6)20(25)15(3)22(4)17(24)12-28-16-10-8-7-9-11-16/h7-11,15H,12H2,1-6H3/t15-/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)=115.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -3.27404  SlogP: 2.89634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292555  Sterimol/B1: 2.10156  Sterimol/B2: 3.14262  Sterimol/B3: 4.12076
  Sterimol/B4: 7.16473  Sterimol/L: 21.4551 
 
 Surface and Volume Properties
  Accessible surface: 677.397  Positive charged surface: 457.363  Negative charged surface: 220.034  Volume: 380
  Hydrophobic surface: 566.561  Hydrophilic surface: 110.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.