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


CHEMBRIDGE-ZINC01187885

 MMsINC code: MMs00683940
Type: Neutral
Formula: C11H14O4
SMILES:   O(CC)c1ccc(OCC)cc1C(O)=O
InChI:   InChI=1/C11H14O4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3,(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)=47.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -2.10946  SlogP: 2.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202222  Sterimol/B1: 2.37542  Sterimol/B2: 2.37691  Sterimol/B3: 3.24693
  Sterimol/B4: 6.37036  Sterimol/L: 13.8055 
 
 Surface and Volume Properties
  Accessible surface: 439.57  Positive charged surface: 304.514  Negative charged surface: 135.056  Volume: 204.25
  Hydrophobic surface: 295.057  Hydrophilic surface: 144.513
 
 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


MMs00683941
CHEMBRIDGE-ZINC01187885