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


AURORAFEINCHEMIE-ZINC05266827

 MMsINC code: MMs00473306
Type: Ionized
Formula: C15H16FN2O3-
SMILES:   Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C15H17FN2O3/c1-8(2)13(15(20)21)17-14(19)12-7-9-6-10(16)4-5-11(9)18(12)3/h4-8,13H,1-3H3,(H,17,19)(H,20,21)/p-1/t13-/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)=37.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.302 g/mol  logS: -3.14986  SlogP: 1.1809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575589  Sterimol/B1: 3.12827  Sterimol/B2: 4.17725  Sterimol/B3: 4.37273
  Sterimol/B4: 4.75648  Sterimol/L: 15.0643 
 
 Surface and Volume Properties
  Accessible surface: 508.844  Positive charged surface: 277.764  Negative charged surface: 225.125  Volume: 270.75
  Hydrophobic surface: 373.263  Hydrophilic surface: 135.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs00473305
AURORAFEINCHEMIE-ZINC05266827