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


AURORAFEINCHEMIE-ZINC03106307

 MMsINC code: MMs00455579
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C(=O)C(NC(=O)CCC(=O)Nc1ccc(cc1)C)C(O)c1ccccc1)CC
InChI:   InChI=1/C22H26N2O5/c1-3-29-22(28)20(21(27)16-7-5-4-6-8-16)24-19(26)14-13-18(25)23-17-11-9-15(2)10-12-17/h4-12,20-21,27H,3,13-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,21+/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)=96.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.29804  SlogP: 2.59072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503883  Sterimol/B1: 2.49948  Sterimol/B2: 3.79397  Sterimol/B3: 4.03836
  Sterimol/B4: 10.8294  Sterimol/L: 20.3051 
 
 Surface and Volume Properties
  Accessible surface: 726.869  Positive charged surface: 455.85  Negative charged surface: 271.019  Volume: 385.5
  Hydrophobic surface: 571.014  Hydrophilic surface: 155.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.