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


CHEMDIV-ZINC00265141

 MMsINC code: MMs00848138
Type: Neutral
Formula: C10H12O4
SMILES:   O(CCC(O)=O)c1ccccc1OC
InChI:   InChI=1/C10H12O4/c1-13-8-4-2-3-5-9(8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

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)=39.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.3634  SlogP: 1.5487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190436  Sterimol/B1: 2.37548  Sterimol/B2: 2.37682  Sterimol/B3: 2.57427
  Sterimol/B4: 7.21068  Sterimol/L: 12.9691 
 
 Surface and Volume Properties
  Accessible surface: 415.19  Positive charged surface: 283.003  Negative charged surface: 132.187  Volume: 186.875
  Hydrophobic surface: 304.156  Hydrophilic surface: 111.034
 
 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


MMs00848139
CHEMDIV-ZINC00265141