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


IBS-ZINC00536145

 MMsINC code: MMs01749483
Type: Neutral
Formula: C15H21NO4
SMILES:   O(CC)c1ccc(NC(=O)CCC(CC)C(O)=O)cc1
InChI:   InChI=1/C15H21NO4/c1-3-11(15(18)19)5-10-14(17)16-12-6-8-13(9-7-12)20-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)(H,18,19)/t11-/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)=50.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.643  SlogP: 2.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04109  Sterimol/B1: 2.2585  Sterimol/B2: 2.62449  Sterimol/B3: 4.44613
  Sterimol/B4: 6.16527  Sterimol/L: 18.1371 
 
 Surface and Volume Properties
  Accessible surface: 559.194  Positive charged surface: 379.259  Negative charged surface: 179.935  Volume: 278.75
  Hydrophobic surface: 383.183  Hydrophilic surface: 176.011
 
 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


MMs01749484
IBS-ZINC00536145