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


ACROSORGANICS-ZINC04219023

 MMsINC code: MMs00016756
Type: Ionized
Formula: C9H9O3-
SMILES:   O(C)c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)/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)=37.3556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.168 g/mol  logS: -1.82558  SlogP: 0.36712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350078  Sterimol/B1: 2.38753  Sterimol/B2: 2.39155  Sterimol/B3: 2.62808
  Sterimol/B4: 6.1563  Sterimol/L: 10.3095 
 
 Surface and Volume Properties
  Accessible surface: 358.484  Positive charged surface: 212.045  Negative charged surface: 146.439  Volume: 160.5
  Hydrophobic surface: 262.649  Hydrophilic surface: 95.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00016755
ACROSORGANICS-ZINC04219023