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


AURORAFEINCHEMIE-ZINC00001689

 MMsINC code: MMs00445481
Type: Ionized
Formula: C11H18NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)CC[NH3+]
InChI:   InChI=1/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3/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)=67.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.23802  SlogP: 0.49677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607749  Sterimol/B1: 2.26553  Sterimol/B2: 2.3365  Sterimol/B3: 3.12285
  Sterimol/B4: 9.49044  Sterimol/L: 13.1136 
 
 Surface and Volume Properties
  Accessible surface: 468.711  Positive charged surface: 421.609  Negative charged surface: 47.1012  Volume: 218.25
  Hydrophobic surface: 365.987  Hydrophilic surface: 102.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00445480
AURORAFEINCHEMIE-ZINC00001689