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


PUBCHEM-ZINC05432153

 MMsINC code: MMs03268298
Type: Neutral
Formula: C11H13NO
SMILES:   o1nc(c2cc(ccc12)C)CCC
InChI:   InChI=1/C11H13NO/c1-3-4-10-9-7-8(2)5-6-11(9)13-12-10/h5-7H,3-4H2,1-2H3

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)=27.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -3.38221  SlogP: 3.08869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550716  Sterimol/B1: 2.41834  Sterimol/B2: 3.07586  Sterimol/B3: 3.30963
  Sterimol/B4: 5.62278  Sterimol/L: 11.9176 
 
 Surface and Volume Properties
  Accessible surface: 392.077  Positive charged surface: 241.685  Negative charged surface: 145.928  Volume: 184
  Hydrophobic surface: 344.002  Hydrophilic surface: 48.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.