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


PUBCHEM-ZINC05357074

 MMsINC code: MMs03247361
Type: Neutral
Formula: C8H12NO3+
SMILES:   O(C)c1cc(OC)c[n+](OC)c1
InChI:   InChI=1/C8H12NO3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3/q+1

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)=75.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.2299  SlogP: 0.0497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308282  Sterimol/B1: 2.37486  Sterimol/B2: 2.3768  Sterimol/B3: 2.59904
  Sterimol/B4: 6.84053  Sterimol/L: 11.6445 
 
 Surface and Volume Properties
  Accessible surface: 374.399  Positive charged surface: 321.341  Negative charged surface: 53.0579  Volume: 166.25
  Hydrophobic surface: 327.079  Hydrophilic surface: 47.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.