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


ALFAAESAR-ZINC00149358

 MMsINC code: MMs00019845
Type: Neutral
Formula: C11H12O4
SMILES:   O(C)c1cc(OC)ccc1\C=C\C(O)=O
InChI:   InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+

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)=54.9504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.96086  SlogP: 1.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138171  Sterimol/B1: 2.07414  Sterimol/B2: 2.37482  Sterimol/B3: 2.37608
  Sterimol/B4: 7.73993  Sterimol/L: 13.8861 
 
 Surface and Volume Properties
  Accessible surface: 430.369  Positive charged surface: 293.68  Negative charged surface: 136.689  Volume: 198
  Hydrophobic surface: 312.035  Hydrophilic surface: 118.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00019846
ALFAAESAR-ZINC00149358