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


PUBCHEM-ZINC06691147

 MMsINC code: MMs03838629
Type: Neutral
Formula: C12H24N2O3
SMILES:   OC(=O)CCCCCCCCCC/C(=N\O)/N
InChI:   InChI=1/C12H24N2O3/c13-11(14-17)9-7-5-3-1-2-4-6-8-10-12(15)16/h17H,1-10H2,(H2,13,14)(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)=9.74225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.93886  SlogP: 2.7184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152875  Sterimol/B1: 2.37493  Sterimol/B2: 2.37576  Sterimol/B3: 2.54157
  Sterimol/B4: 4.84738  Sterimol/L: 20.3608 
 
 Surface and Volume Properties
  Accessible surface: 548.287  Positive charged surface: 420.383  Negative charged surface: 127.904  Volume: 254.875
  Hydrophobic surface: 313.918  Hydrophilic surface: 234.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03838630
PUBCHEM-ZINC06691147