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


ASINEX-ZINC02004453

 MMsINC code: MMs00260485
Type: Ionized
Formula: C8H12NO+
SMILES:   OCc1ccc(cc1)C[NH3+]
InChI:   InChI=1/C8H11NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,5-6,9H2/p+1

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)=18.5825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.19 g/mol  logS: -0.79643  SlogP: 0.4536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672026  Sterimol/B1: 2.42887  Sterimol/B2: 2.4418  Sterimol/B3: 2.83495
  Sterimol/B4: 4.85675  Sterimol/L: 11.7479 
 
 Surface and Volume Properties
  Accessible surface: 344.579  Positive charged surface: 260.294  Negative charged surface: 84.2851  Volume: 148.25
  Hydrophobic surface: 202.762  Hydrophilic surface: 141.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00260484
ASINEX-ZINC02004453