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


PUBCHEM-ZINC04099119

 MMsINC code: MMs03091417
Type: Neutral
Formula: C9H12O4
SMILES:   OC1C(=CC=CC1O)C(C(O)=O)C
InChI:   InChI=1/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5-,7+,8-/m1/s1

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)=43.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -0.43506  SlogP: -0.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250789  Sterimol/B1: 2.30322  Sterimol/B2: 3.49959  Sterimol/B3: 4.40822
  Sterimol/B4: 5.10517  Sterimol/L: 10.7702 
 
 Surface and Volume Properties
  Accessible surface: 364.83  Positive charged surface: 251.583  Negative charged surface: 113.247  Volume: 170.75
  Hydrophobic surface: 180.809  Hydrophilic surface: 184.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03091418
PUBCHEM-ZINC04099119