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


CHEMBRIDGE-ZINC04988917

 MMsINC code: MMs00821004
Type: Neutral
Formula: C15H20N2O3
SMILES:   OCC1CCCN(C1)C\C=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H20N2O3/c18-12-13-5-3-9-16(11-13)10-4-7-14-6-1-2-8-15(14)17(19)20/h1-2,4,6-8,13,18H,3,5,9-12H2/b7-4+/t13-/m1/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)=65.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.97855  SlogP: 2.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454205  Sterimol/B1: 2.56112  Sterimol/B2: 2.85088  Sterimol/B3: 3.90279
  Sterimol/B4: 6.72871  Sterimol/L: 16.2288 
 
 Surface and Volume Properties
  Accessible surface: 526.013  Positive charged surface: 332.069  Negative charged surface: 193.944  Volume: 268.875
  Hydrophobic surface: 387.547  Hydrophilic surface: 138.466
 
 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


MMs00821005
CHEMBRIDGE-ZINC04988917