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


ASINEX-ZINC04454478

 MMsINC code: MMs00338375
Type: Ionized
Formula: C10H16NO2+
SMILES:   Oc1ccccc1C([NH2+]CCO)C
InChI:   InChI=1/C10H15NO2/c1-8(11-6-7-12)9-4-2-3-5-10(9)13/h2-5,8,11-13H,6-7H2,1H3/p+1/t8-/m1/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)=17.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -0.86371  SlogP: 0.1044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551968  Sterimol/B1: 2.10705  Sterimol/B2: 2.90036  Sterimol/B3: 2.99863
  Sterimol/B4: 6.76034  Sterimol/L: 12.1519 
 
 Surface and Volume Properties
  Accessible surface: 392.327  Positive charged surface: 291.92  Negative charged surface: 100.408  Volume: 190.75
  Hydrophobic surface: 289.442  Hydrophilic surface: 102.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00338374
ASINEX-ZINC04454478