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


OAKWOOD-ZINC04243145

 MMsINC code: MMs02548713
Type: Tautomer
Formula: C10H10O5
SMILES:   o1cccc1/C(/O)=C(\C(=O)C)/C(OC)=O
InChI:   InChI=1/C10H10O5/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,12H,1-2H3/b9-8+

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)=43.5626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.185 g/mol  logS: -2.04638  SlogP: 1.3107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443717  Sterimol/B1: 2.70577  Sterimol/B2: 3.27187  Sterimol/B3: 3.68633
  Sterimol/B4: 5.8554  Sterimol/L: 11.7782 
 
 Surface and Volume Properties
  Accessible surface: 392.216  Positive charged surface: 232.334  Negative charged surface: 159.882  Volume: 188.75
  Hydrophobic surface: 291.961  Hydrophilic surface: 100.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs02548711
OAKWOOD-ZINC04243145