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


CHEMSTAR-ZINC04499379

 MMsINC code: MMs01112173
Type: Ionized
Formula: C11H7O4-
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)/p-1

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)=33.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.173 g/mol  logS: -2.91511  SlogP: -0.159892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00730612  Sterimol/B1: 2.37395  Sterimol/B2: 2.38328  Sterimol/B3: 3.60112
  Sterimol/B4: 4.86024  Sterimol/L: 14.4548 
 
 Surface and Volume Properties
  Accessible surface: 410.625  Positive charged surface: 167.067  Negative charged surface: 243.558  Volume: 186.75
  Hydrophobic surface: 253.65  Hydrophilic surface: 156.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs01112172
CHEMSTAR-ZINC04499379