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


ENAMINE-ZINC03214065

 MMsINC code: MMs01308706
Type: Neutral
Formula: C10H18N2O2
SMILES:   O=C(NO)CCCCCCCCC#N
InChI:   InChI=1/C10H18N2O2/c11-9-7-5-3-1-2-4-6-8-10(13)12-14/h14H,1-8H2,(H,12,13)

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)=28.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.266 g/mol  logS: -2.27812  SlogP: 2.13618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234653  Sterimol/B1: 2.37494  Sterimol/B2: 2.37594  Sterimol/B3: 2.49779
  Sterimol/B4: 3.75245  Sterimol/L: 18.5813 
 
 Surface and Volume Properties
  Accessible surface: 464.357  Positive charged surface: 332.757  Negative charged surface: 131.6  Volume: 210.5
  Hydrophobic surface: 257.53  Hydrophilic surface: 206.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.