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


PUBCHEM-ZINC06373558

 MMsINC code: MMs03691086
Type: Neutral
Formula: C10H13NO2
SMILES:   Oc1ccccc1/C(=N/CCO)/C
InChI:   InChI=1/C10H13NO2/c1-8(11-6-7-12)9-4-2-3-5-10(9)13/h2-5,12-13H,6-7H2,1H3/b11-8-

Download   format file 
Drug Similarity  |  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)=65.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.22743  SlogP: 1.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172851  Sterimol/B1: 2.27516  Sterimol/B2: 2.54587  Sterimol/B3: 4.3177
  Sterimol/B4: 6.98321  Sterimol/L: 11.2813 
 
 Surface and Volume Properties
  Accessible surface: 390.509  Positive charged surface: 261.973  Negative charged surface: 128.536  Volume: 183.125
  Hydrophobic surface: 288.978  Hydrophilic surface: 101.531
 
 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


MMs03691087
PUBCHEM-ZINC06373558