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


ACROSORGANICS-ZINC01641228

 MMsINC code: MMs00010104
Type: Neutral
Formula: C9H8O3
SMILES:   OC(=O)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)

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)=31.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.16 g/mol  logS: -1.66655  SlogP: 1.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117385  Sterimol/B1: 2.37479  Sterimol/B2: 2.37532  Sterimol/B3: 3.67275
  Sterimol/B4: 4.7469  Sterimol/L: 11.8653 
 
 Surface and Volume Properties
  Accessible surface: 343.625  Positive charged surface: 182.297  Negative charged surface: 161.328  Volume: 154.125
  Hydrophobic surface: 208.592  Hydrophilic surface: 135.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00010105
ACROSORGANICS-ZINC01641228