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


AURORAFEINCHEMIE-ZINC00154739

 MMsINC code: MMs00446003
Type: Ionized
Formula: C11H18NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C([NH3+])C
InChI:   InChI=1/C11H17NO3/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-7H,12H2,1-4H3/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)=62.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.50376  SlogP: 1.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123818  Sterimol/B1: 2.43788  Sterimol/B2: 4.38402  Sterimol/B3: 5.22105
  Sterimol/B4: 6.17622  Sterimol/L: 11.8332 
 
 Surface and Volume Properties
  Accessible surface: 454.79  Positive charged surface: 401.922  Negative charged surface: 52.868  Volume: 218.375
  Hydrophobic surface: 351.276  Hydrophilic surface: 103.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00446002
AURORAFEINCHEMIE-ZINC00154739