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


IFLAB-ZINC02456698

 MMsINC code: MMs01989869
Type: Neutral
Formula: C11H18N2O3
SMILES:   OC(=O)C(=O)N1CCN(CC1)C1CCCC1
InChI:   InChI=1/C11H18N2O3/c14-10(11(15)16)13-7-5-12(6-8-13)9-3-1-2-4-9/h9H,1-8H2,(H,15,16)

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)=82.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -0.65561  SlogP: 0.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612295  Sterimol/B1: 2.90424  Sterimol/B2: 3.25785  Sterimol/B3: 3.61702
  Sterimol/B4: 3.98189  Sterimol/L: 13.9573 
 
 Surface and Volume Properties
  Accessible surface: 431.771  Positive charged surface: 328.569  Negative charged surface: 103.203  Volume: 218.125
  Hydrophobic surface: 298.991  Hydrophilic surface: 132.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.