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


NCID-ZINC05052779

MMsINC code: MMs02434132

Type: Neutral
Formula: C9H12O4
SMILES:   O1C(C2=CC(O)C(OC2=O)C)C1C
InChI:   InChI=1/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5-,7+,8-/m0/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)=50.5452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.40632  SlogP: 0.0063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215513  Sterimol/B1: 2.53786  Sterimol/B2: 3.49167  Sterimol/B3: 3.53174
  Sterimol/B4: 5.53555  Sterimol/L: 10.4015 
 
 Surface and Volume Properties
  Accessible surface: 358.988  Positive charged surface: 225.262  Negative charged surface: 133.726  Volume: 172
  Hydrophobic surface: 222.799  Hydrophilic surface: 136.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.