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


ASINEX-ZINC04453652

 MMsINC code: MMs00337738
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(CCC)c1ccccc1-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C13H14N2O3/c1-2-7-18-12-6-4-3-5-9(12)10-8-11(13(16)17)15-14-10/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17)

Download   format file 
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)=42.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.91778  SlogP: 2.5637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144076  Sterimol/B1: 2.37736  Sterimol/B2: 2.38223  Sterimol/B3: 2.55527
  Sterimol/B4: 8.3667  Sterimol/L: 13.9018 
 
 Surface and Volume Properties
  Accessible surface: 480.098  Positive charged surface: 299.648  Negative charged surface: 180.449  Volume: 234.75
  Hydrophobic surface: 299.042  Hydrophilic surface: 181.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00337739
ASINEX-ZINC04453652