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


PUBCHEM-ZINC05125462

 MMsINC code: MMs03205594
Type: Neutral
Formula: C9H14N2O2
SMILES:   O=C1N(CCC1)CN1CCCC1=O
InChI:   InChI=1/C9H14N2O2/c12-8-3-1-5-10(8)7-11-6-2-4-9(11)13/h1-7H2

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)=-2.62429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: 0.10574  SlogP: 0.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172069  Sterimol/B1: 2.70974  Sterimol/B2: 2.92022  Sterimol/B3: 4.02922
  Sterimol/B4: 4.73211  Sterimol/L: 10.9334 
 
 Surface and Volume Properties
  Accessible surface: 378.55  Positive charged surface: 285.661  Negative charged surface: 92.8887  Volume: 179.375
  Hydrophobic surface: 300.29  Hydrophilic surface: 78.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.