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


MAYBRIDGE-ZINC04344390

 MMsINC code: MMs02169779
Type: Neutral
Formula: C14H16O6
SMILES:   O1C2C3C=CC(C2OC1(C)C)C(C(O)=O)=C3C(OC)=O
InChI:   InChI=1/C14H16O6/c1-14(2)19-10-6-4-5-7(11(10)20-14)9(13(17)18-3)8(6)12(15)16/h4-7,10-11H,1-3H3,(H,15,16)/t6-,7+,10-,11-/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)=117.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.276 g/mol  logS: -1.98051  SlogP: 0.8765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300927  Sterimol/B1: 2.90019  Sterimol/B2: 3.74164  Sterimol/B3: 6.03762
  Sterimol/B4: 6.39169  Sterimol/L: 12.5036 
 
 Surface and Volume Properties
  Accessible surface: 486.334  Positive charged surface: 331.013  Negative charged surface: 155.321  Volume: 248
  Hydrophobic surface: 278.841  Hydrophilic surface: 207.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02169780
MAYBRIDGE-ZINC04344390