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


CHEMSTAR-ZINC04499379

 MMsINC code: MMs01112172
Type: Neutral
Formula: C11H8O4
SMILES:   O(C(=O)c1cc(ccc1)C(O)=O)CC#C
InChI:   InChI=1/C11H8O4/c1-2-6-15-11(14)9-5-3-4-8(7-9)10(12)13/h1,3-5,7H,6H2,(H,12,13)

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)=32.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -2.65466  SlogP: 1.17481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00605003  Sterimol/B1: 2.37409  Sterimol/B2: 2.37601  Sterimol/B3: 3.82008
  Sterimol/B4: 4.54226  Sterimol/L: 15.0356 
 
 Surface and Volume Properties
  Accessible surface: 424.948  Positive charged surface: 200.159  Negative charged surface: 224.789  Volume: 191.25
  Hydrophobic surface: 258.184  Hydrophilic surface: 166.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01112173
CHEMSTAR-ZINC04499379