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


PUBCHEM-ZINC05159000

 MMsINC code: MMs03214998
Type: Ionized
Formula: C13H15O4-
SMILES:   O(C)c1cc(cc(CC=C(C)C)c1O)C(=O)[O-]
InChI:   InChI=1/C13H16O4/c1-8(2)4-5-9-6-10(13(15)16)7-11(17-3)12(9)14/h4,6-7,14H,5H2,1-3H3,(H,15,16)/p-1

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)=41.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.259 g/mol  logS: -3.12212  SlogP: 1.27297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939469  Sterimol/B1: 3.16891  Sterimol/B2: 3.99235  Sterimol/B3: 4.85542
  Sterimol/B4: 5.01517  Sterimol/L: 13.35 
 
 Surface and Volume Properties
  Accessible surface: 468.806  Positive charged surface: 299.717  Negative charged surface: 169.09  Volume: 229.75
  Hydrophobic surface: 328.598  Hydrophilic surface: 140.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03214997
PUBCHEM-ZINC05159000