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


PUBCHEM-ZINC03593511

 MMsINC code: MMs03018210
Type: Ionized
Formula: C11H18NO2+
SMILES:   O(C)c1cc(cc(OC)c1)CC([NH3+])C
InChI:   InChI=1/C11H17NO2/c1-8(12)4-9-5-10(13-2)7-11(6-9)14-3/h5-8H,4,12H2,1-3H3/p+1/t8-/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)=42.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -1.51485  SlogP: 0.87667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847923  Sterimol/B1: 3.17774  Sterimol/B2: 3.60257  Sterimol/B3: 4.86284
  Sterimol/B4: 5.30116  Sterimol/L: 12.0473 
 
 Surface and Volume Properties
  Accessible surface: 438.169  Positive charged surface: 365.094  Negative charged surface: 73.0753  Volume: 212
  Hydrophobic surface: 345.234  Hydrophilic surface: 92.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03018209
PUBCHEM-ZINC03593511