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


IBS-ZINC02138456

 MMsINC code: MMs01794334
Type: Neutral
Formula: C19H16O7
SMILES:   O\1c2c(ccc(OCC(O)=O)c2)C(=O)/C/1=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H16O7/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8+

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)=125.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.33 g/mol  logS: -4.69547  SlogP: 2.7834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0228422  Sterimol/B1: 1.99503  Sterimol/B2: 2.86018  Sterimol/B3: 3.28684
  Sterimol/B4: 7.51504  Sterimol/L: 19.6086 
 
 Surface and Volume Properties
  Accessible surface: 614.047  Positive charged surface: 417.05  Negative charged surface: 196.998  Volume: 316.75
  Hydrophobic surface: 459.117  Hydrophilic surface: 154.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   

Ions/Tautomers related molecules


MMs01794335
IBS-ZINC02138456