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


ASINEX-ZINC02731908

 MMsINC code: MMs00276918
Type: Neutral
Formula: C11H14O4
SMILES:   O(C(C(O)=O)C)c1ccc(OCC)cc1
InChI:   InChI=1/C11H14O4/c1-3-14-9-4-6-10(7-5-9)15-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m0/s1

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)=52.8687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -2.1359  SlogP: 1.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406195  Sterimol/B1: 2.55355  Sterimol/B2: 3.3539  Sterimol/B3: 3.52578
  Sterimol/B4: 4.27469  Sterimol/L: 15.3017 
 
 Surface and Volume Properties
  Accessible surface: 442.004  Positive charged surface: 277.741  Negative charged surface: 164.263  Volume: 202.625
  Hydrophobic surface: 289.094  Hydrophilic surface: 152.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00276919
ASINEX-ZINC02731908