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


IBS-ZINC00542191

 MMsINC code: MMs01751234
Type: Ionized
Formula: C13H23N2O3-
SMILES:   O=C([O-])C(NC(=O)N1CCCCC1C)CC(C)C
InChI:   InChI=1/C13H24N2O3/c1-9(2)8-11(12(16)17)14-13(18)15-7-5-4-6-10(15)3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/p-1/t10-,11-/m0/s1

Download   format file 
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)=17.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.39541  SlogP: 0.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144212  Sterimol/B1: 2.17946  Sterimol/B2: 3.45065  Sterimol/B3: 4.62908
  Sterimol/B4: 7.73032  Sterimol/L: 13.0337 
 
 Surface and Volume Properties
  Accessible surface: 493.921  Positive charged surface: 351.639  Negative charged surface: 142.282  Volume: 263.5
  Hydrophobic surface: 347.873  Hydrophilic surface: 146.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs01751233
IBS-ZINC00542191