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


CHEMBRIDGE-ZINC04858068

 MMsINC code: MMs00804205
Type: Neutral
Formula: C13H18N2O3
SMILES:   OC(=O)C(C(C)C)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C13H18N2O3/c1-9(2)10(13(17)18)6-7-12(16)15-11-5-3-4-8-14-11/h3-5,8-10H,6-7H2,1-2H3,(H,17,18)(H,14,15,16)/t10-/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)=44.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -1.83375  SlogP: 2.1571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365891  Sterimol/B1: 2.87171  Sterimol/B2: 3.26244  Sterimol/B3: 4.09019
  Sterimol/B4: 4.54406  Sterimol/L: 15.7833 
 
 Surface and Volume Properties
  Accessible surface: 491.522  Positive charged surface: 339.89  Negative charged surface: 151.633  Volume: 244.25
  Hydrophobic surface: 317.732  Hydrophilic surface: 173.79
 
 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


MMs00804206
CHEMBRIDGE-ZINC04858068