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


AURORAFEINCHEMIE-ZINC01723276

 MMsINC code: MMs00448873
Type: Neutral
Formula: C8H9NO2
SMILES:   O1CCOC1c1ccncc1
InChI:   InChI=1/C8H9NO2/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1-4,8H,5-6H2

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)=34.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -0.41515  SlogP: 1.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597571  Sterimol/B1: 2.49203  Sterimol/B2: 2.82167  Sterimol/B3: 2.98903
  Sterimol/B4: 4.98288  Sterimol/L: 10.2246 
 
 Surface and Volume Properties
  Accessible surface: 333.424  Positive charged surface: 265.424  Negative charged surface: 68.0001  Volume: 145.375
  Hydrophobic surface: 297.316  Hydrophilic surface: 36.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.