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


PUBCHEM-ZINC00387403

MMsINC code: MMs02670693

Type: Neutral
Formula: C18H18N2O4
SMILES:   O(Cc1ccccc1)C1=CC([N+](=O)[O-])=CC2C1N(C=C2C)C(=O)C
InChI:   InChI=1/C18H18N2O4/c1-12-10-19(13(2)21)18-16(12)8-15(20(22)23)9-17(18)24-11-14-6-4-3-5-7-14/h3-10,16,18H,11H2,1-2H3/t16-,18-/m1/s1

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)=139.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -3.70037  SlogP: 3.2784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0710877  Sterimol/B1: 3.31159  Sterimol/B2: 3.77664  Sterimol/B3: 4.60428
  Sterimol/B4: 7.65175  Sterimol/L: 15.2166 
 
 Surface and Volume Properties
  Accessible surface: 563.128  Positive charged surface: 312.049  Negative charged surface: 251.079  Volume: 306.75
  Hydrophobic surface: 438.913  Hydrophilic surface: 124.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.