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


PUBCHEM-ZINC04985399

 MMsINC code: MMs03187893
Type: Neutral
Formula: C14H18N2O3
SMILES:   OCC1N(CCC1)C\C=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H18N2O3/c17-11-13-7-4-10-15(13)9-3-6-12-5-1-2-8-14(12)16(18)19/h1-3,5-6,8,13,17H,4,7,9-11H2/b6-3+/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=75.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.90222  SlogP: 2.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117986  Sterimol/B1: 2.50645  Sterimol/B2: 3.79382  Sterimol/B3: 4.39549
  Sterimol/B4: 6.68657  Sterimol/L: 14.1223 
 
 Surface and Volume Properties
  Accessible surface: 504.417  Positive charged surface: 317.854  Negative charged surface: 186.563  Volume: 254.875
  Hydrophobic surface: 372.87  Hydrophilic surface: 131.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03187894
PUBCHEM-ZINC04985399