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


ENAMINE-ZINC06085257

 MMsINC code: MMs01654539
Type: Neutral
Formula: C18H12N2O4
SMILES:   OC(=O)c1ccc(cc1)\C=C\c1nc2c(cc1)cccc2[N+](=O)[O-]
InChI:   InChI=1/C18H12N2O4/c21-18(22)14-7-4-12(5-8-14)6-10-15-11-9-13-2-1-3-16(20(23)24)17(13)19-15/h1-11H,(H,21,22)/b10-6+

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)=87.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.304 g/mol  logS: -5.13325  SlogP: 4.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.90924e-07  Sterimol/B1: 2.0997  Sterimol/B2: 2.1009  Sterimol/B3: 4.88171
  Sterimol/B4: 5.34932  Sterimol/L: 18.1451 
 
 Surface and Volume Properties
  Accessible surface: 547.913  Positive charged surface: 247.644  Negative charged surface: 294.734  Volume: 290
  Hydrophobic surface: 364.343  Hydrophilic surface: 183.57
 
 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


MMs01654540
ENAMINE-ZINC06085257