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


PUBCHEM-ZINC05549963

 MMsINC code: MMs03304338
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(C)C1Nc2c(cccc2O)C(=O)N(C1)CC#C
InChI:   InChI=1/C13H14N2O3/c1-3-7-15-8-11(18-2)14-12-9(13(15)17)5-4-6-10(12)16/h1,4-6,11,14,16H,7-8H2,2H3/t11-/m0/s1

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)=105.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -1.95039  SlogP: 0.865608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144548  Sterimol/B1: 2.15304  Sterimol/B2: 3.59687  Sterimol/B3: 3.64506
  Sterimol/B4: 7.30868  Sterimol/L: 12.0459 
 
 Surface and Volume Properties
  Accessible surface: 443.529  Positive charged surface: 297.041  Negative charged surface: 146.488  Volume: 235
  Hydrophobic surface: 334.281  Hydrophilic surface: 109.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.