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


APOLLO-ZINC00158998

 MMsINC code: MMs00045263
Type: Neutral
Formula: C10H8O3
SMILES:   O1CC(=Cc2c1cccc2)C(O)=O
InChI:   InChI=1/C10H8O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-5H,6H2,(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)=28.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.171 g/mol  logS: -2.06891  SlogP: 1.547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155496  Sterimol/B1: 2.4424  Sterimol/B2: 2.6348  Sterimol/B3: 3.06219
  Sterimol/B4: 4.77737  Sterimol/L: 11.9937 
 
 Surface and Volume Properties
  Accessible surface: 357.975  Positive charged surface: 204.743  Negative charged surface: 153.233  Volume: 164.375
  Hydrophobic surface: 238.316  Hydrophilic surface: 119.659
 
 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


MMs00045264
APOLLO-ZINC00158998