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


PUBCHEM-ZINC06021020

 MMsINC code: MMs03496240
Type: Ionized
Formula: C9H13FN+
SMILES:   Fc1cc(ccc1)CC([NH3+])C
InChI:   InChI=1/C9H12FN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3/p+1/t7-/m0/s1

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)=24.2112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.208 g/mol  logS: -1.70907  SlogP: 0.99857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140751  Sterimol/B1: 2.9441  Sterimol/B2: 3.41017  Sterimol/B3: 3.56283
  Sterimol/B4: 3.9854  Sterimol/L: 11.2582 
 
 Surface and Volume Properties
  Accessible surface: 355.551  Positive charged surface: 232.786  Negative charged surface: 122.764  Volume: 163.375
  Hydrophobic surface: 281.638  Hydrophilic surface: 73.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03496239
PUBCHEM-ZINC06021020