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


ACROSORGANICS-ZINC01747138

 MMsINC code: MMs00011817
Type: Ionized
Formula: C9H7O3-
SMILES:   O=C(C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)/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)=36.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.152 g/mol  logS: -1.927  SlogP: 0.2527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134716  Sterimol/B1: 2.386  Sterimol/B2: 2.38655  Sterimol/B3: 3.2322
  Sterimol/B4: 4.40903  Sterimol/L: 11.7911 
 
 Surface and Volume Properties
  Accessible surface: 337.797  Positive charged surface: 153.782  Negative charged surface: 184.015  Volume: 151.375
  Hydrophobic surface: 209.055  Hydrophilic surface: 128.742
 
 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:


MMs00011816
ACROSORGANICS-ZINC01747138