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


ENAMINE-ZINC02113945

 MMsINC code: MMs01248046
Type: Neutral
Formula: C17H22NO3+
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)C[NH+]1CCCCC1C
InChI:   InChI=1/C17H21NO3/c1-12-5-3-4-8-18(12)11-13-9-17(19)21-16-10-14(20-2)6-7-15(13)16/h6-7,9-10,12H,3-5,8,11H2,1-2H3/p+1/t12-/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)=56.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -3.78583  SlogP: 1.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155606  Sterimol/B1: 2.41597  Sterimol/B2: 2.42598  Sterimol/B3: 5.98944
  Sterimol/B4: 8.53873  Sterimol/L: 14.206 
 
 Surface and Volume Properties
  Accessible surface: 522.854  Positive charged surface: 379.27  Negative charged surface: 143.584  Volume: 291.375
  Hydrophobic surface: 421.025  Hydrophilic surface: 101.829
 
 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:  
   

Ions/Tautomers related molecules


MMs01248047
ENAMINE-ZINC02113945