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


PUBCHEM-ZINC01843595

 MMsINC code: MMs02822644
Type: Neutral
Formula: C8H11NO
SMILES:   ONc1cc(cc(c1)C)C
InChI:   InChI=1/C8H11NO/c1-6-3-7(2)5-8(4-6)9-10/h3-5,9-10H,1-2H3

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)=40.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -1.85699  SlogP: 2.10454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347685  Sterimol/B1: 1.969  Sterimol/B2: 2.5122  Sterimol/B3: 2.51485
  Sterimol/B4: 6.83948  Sterimol/L: 10.4812 
 
 Surface and Volume Properties
  Accessible surface: 342.062  Positive charged surface: 217.053  Negative charged surface: 125.008  Volume: 146.5
  Hydrophobic surface: 259.701  Hydrophilic surface: 82.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.