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


PUBCHEM-ZINC06522329

 MMsINC code: MMs03780672
Type: Ionized
Formula: C12H15O3-
SMILES:   Oc1cc(ccc1C(CCC(=O)[O-])C)C
InChI:   InChI=1/C12H16O3/c1-8-3-5-10(11(13)7-8)9(2)4-6-12(14)15/h3,5,7,9,13H,4,6H2,1-2H3,(H,14,15)/p-1/t9-/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)=31.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.249 g/mol  logS: -2.38708  SlogP: 1.33422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115593  Sterimol/B1: 3.41281  Sterimol/B2: 3.53294  Sterimol/B3: 3.79777
  Sterimol/B4: 4.21369  Sterimol/L: 13.9965 
 
 Surface and Volume Properties
  Accessible surface: 430.834  Positive charged surface: 247.378  Negative charged surface: 183.456  Volume: 212.25
  Hydrophobic surface: 285.501  Hydrophilic surface: 145.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03780671
PUBCHEM-ZINC06522329