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


PUBCHEM-ZINC05467944

 MMsINC code: MMs03278280
Type: Neutral
Formula: C13H16O4
SMILES:   O(C(=O)C)c1ccc(cc1C(O)=O)C(CC)C
InChI:   InChI=1/C13H16O4/c1-4-8(2)10-5-6-12(17-9(3)14)11(7-10)13(15)16/h5-8H,4H2,1-3H3,(H,15,16)/t8-/m1/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)=53.0096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -3.72738  SlogP: 2.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728021  Sterimol/B1: 2.62488  Sterimol/B2: 4.05735  Sterimol/B3: 4.50462
  Sterimol/B4: 5.15672  Sterimol/L: 14.1484 
 
 Surface and Volume Properties
  Accessible surface: 464.113  Positive charged surface: 294.027  Negative charged surface: 170.086  Volume: 229.5
  Hydrophobic surface: 304.894  Hydrophilic surface: 159.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03278281
PUBCHEM-ZINC05467944