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


AURORAFEINCHEMIE-ZINC05339221

 MMsINC code: MMs00473883
Type: Neutral
Formula: C22H32N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC1CCC(CC1)C(O)=O
InChI:   InChI=1/C22H32N2O5/c1-22(2,3)29-21(28)24-18(13-15-7-5-4-6-8-15)19(25)23-14-16-9-11-17(12-10-16)20(26)27/h4-8,16-18H,9-14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)/t16-,17-,18-/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)=71.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.507 g/mol  logS: -3.60807  SlogP: 3.12957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631434  Sterimol/B1: 2.0283  Sterimol/B2: 3.43354  Sterimol/B3: 5.95697
  Sterimol/B4: 7.13986  Sterimol/L: 19.3326 
 
 Surface and Volume Properties
  Accessible surface: 688.291  Positive charged surface: 473.441  Negative charged surface: 214.849  Volume: 396.875
  Hydrophobic surface: 488.663  Hydrophilic surface: 199.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00473884
AURORAFEINCHEMIE-ZINC05339221