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


CHEMDIV-ZINC00129006

 MMsINC code: MMs00834140
Type: Tautomer
Formula: C13H12O5
SMILES:   O1C(C(C(=O)C)C(=O)C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C13H12O5/c1-7(14)10-11(15)13(16)18-12(10)8-4-3-5-9(6-8)17-2/h3-6,10,12H,1-2H3/t10-,12-/m0/s1

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)=58.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -2.39237  SlogP: 1.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141436  Sterimol/B1: 2.21016  Sterimol/B2: 2.85362  Sterimol/B3: 4.46598
  Sterimol/B4: 6.35409  Sterimol/L: 12.9354 
 
 Surface and Volume Properties
  Accessible surface: 425.368  Positive charged surface: 245.344  Negative charged surface: 180.024  Volume: 220.375
  Hydrophobic surface: 279.689  Hydrophilic surface: 145.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00834139
CHEMDIV-ZINC00129006