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


MDPI-ZINC03851563

 MMsINC code: MMs02183372
Type: Neutral
Formula: C8H8O3
SMILES:   OC=1C(=O)C(O)=CC=CC=1C
InChI:   InChI=1/C8H8O3/c1-5-3-2-4-6(9)8(11)7(5)10/h2-4H,1H3,(H2,9,10,11)

Download   format file 
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)=67.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -0.9533  SlogP: 1.3992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186957  Sterimol/B1: 2.37413  Sterimol/B2: 2.37598  Sterimol/B3: 4.05085
  Sterimol/B4: 4.5548  Sterimol/L: 9.80203 
 
 Surface and Volume Properties
  Accessible surface: 318.042  Positive charged surface: 182.894  Negative charged surface: 135.148  Volume: 139.375
  Hydrophobic surface: 200.492  Hydrophilic surface: 117.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.