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


MAYBRIDGE-ZINC00161288

 MMsINC code: MMs02144203
Type: Neutral
Formula: C12H14N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(=O)N1CCCCC1
InChI:   InChI=1/C12H14N2O4/c15-11(13-8-2-1-3-9-13)6-4-10-5-7-12(18-10)14(16)17/h4-7H,1-3,8-9H2/b6-4+

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)=43.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -3.53805  SlogP: 2.2135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297407  Sterimol/B1: 2.73293  Sterimol/B2: 2.75852  Sterimol/B3: 3.22735
  Sterimol/B4: 6.31493  Sterimol/L: 14.8248 
 
 Surface and Volume Properties
  Accessible surface: 476.842  Positive charged surface: 274.986  Negative charged surface: 201.856  Volume: 228.25
  Hydrophobic surface: 332.306  Hydrophilic surface: 144.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.