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


PUBCHEM-ZINC04654738

 MMsINC code: MMs03147297
Type: Tautomer
Formula: C20H14O8
SMILES:   Oc1c2c(cc(CC(O)=O)c1/C(/O)=C\C(=O)C)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-6,22-23,27H,7H2,1H3,(H,24,25)/b13-5+

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)=370291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.324 g/mol  logS: -3.68414  SlogP: 1.98817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326991  Sterimol/B1: 2.00898  Sterimol/B2: 2.72784  Sterimol/B3: 3.51896
  Sterimol/B4: 9.26411  Sterimol/L: 14.6984 
 
 Surface and Volume Properties
  Accessible surface: 546.883  Positive charged surface: 321.916  Negative charged surface: 224.966  Volume: 309.125
  Hydrophobic surface: 332.271  Hydrophilic surface: 214.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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:


MMs03147293
PUBCHEM-ZINC04654738