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


FRINTON-ZINC02539361

 MMsINC code: MMs01728021
Type: Neutral
Formula: C9H10O4
SMILES:   O(C)c1c(OC)cc(cc1O)C=O
InChI:   InChI=1/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3

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)=60.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.1298  SlogP: 1.2219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0729926  Sterimol/B1: 2.34516  Sterimol/B2: 2.4272  Sterimol/B3: 2.83847
  Sterimol/B4: 7.59221  Sterimol/L: 11.0367 
 
 Surface and Volume Properties
  Accessible surface: 377.357  Positive charged surface: 286.754  Negative charged surface: 90.6021  Volume: 169.875
  Hydrophobic surface: 253.594  Hydrophilic surface: 123.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.