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


IBS-ZINC05353852

 MMsINC code: MMs01944256
Type: Neutral
Formula: C22H32N2O5
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(C(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C22H32N2O5/c1-15(2)17(18(25)26)23-19(27)22(16-9-7-6-8-10-16)11-13-24(14-12-22)20(28)29-21(3,4)5/h6-10,15,17H,11-14H2,1-5H3,(H,23,27)(H,25,26)/t17-/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)=91.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.507 g/mol  logS: -3.7456  SlogP: 3.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127959  Sterimol/B1: 2.6044  Sterimol/B2: 2.775  Sterimol/B3: 5.41824
  Sterimol/B4: 9.97407  Sterimol/L: 15.9575 
 
 Surface and Volume Properties
  Accessible surface: 671.638  Positive charged surface: 455.296  Negative charged surface: 216.341  Volume: 396.25
  Hydrophobic surface: 481.147  Hydrophilic surface: 190.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01944257
IBS-ZINC05353852