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


NCID-ZINC05759750

 MMsINC code: MMs02495652
Type: Neutral
Formula: C15H14O7
SMILES:   O1C2C3OC(=O)/C(/C3C1(O)C(OC2)O)=C/c1ccc(O)cc1
InChI:   InChI=1/C15H14O7/c16-8-3-1-7(2-4-8)5-9-11-12(21-13(9)17)10-6-20-14(18)15(11,19)22-10/h1-5,10-12,14,16,18-19H,6H2/b9-5+/t10-,11+,12+,14+,15-/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)=132.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.27 g/mol  logS: -1.93996  SlogP: -0.2468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217432  Sterimol/B1: 2.96347  Sterimol/B2: 4.0357  Sterimol/B3: 4.6524
  Sterimol/B4: 5.69814  Sterimol/L: 13.0613 
 
 Surface and Volume Properties
  Accessible surface: 456.973  Positive charged surface: 295.891  Negative charged surface: 161.082  Volume: 254
  Hydrophobic surface: 248.42  Hydrophilic surface: 208.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.