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


PUBCHEM-ZINC02009384

 MMsINC code: MMs02848258
Type: Ionized
Formula: C10H16NO+
SMILES:   OC(C([NH3+])C)c1ccc(cc1)C
InChI:   InChI=1/C10H15NO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8,10,12H,11H2,1-2H3/p+1/t8-,10-/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)=36.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.624  SlogP: 0.75432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124834  Sterimol/B1: 3.19325  Sterimol/B2: 3.34374  Sterimol/B3: 4.02659
  Sterimol/B4: 4.07141  Sterimol/L: 12.0401 
 
 Surface and Volume Properties
  Accessible surface: 384.511  Positive charged surface: 279.823  Negative charged surface: 104.688  Volume: 185.25
  Hydrophobic surface: 273.418  Hydrophilic surface: 111.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02848257
PUBCHEM-ZINC02009384