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


ENAMINE-ZINC00643131

MMsINC code: MMs01234755

Type: Neutral
Formula: C19H16O7
SMILES:   O1c2c(C(=O)C(c3ccc(OC)cc3)=C1C(OCC)=O)c(O)cc(O)c2
InChI:   InChI=1/C19H16O7/c1-3-25-19(23)18-15(10-4-6-12(24-2)7-5-10)17(22)16-13(21)8-11(20)9-14(16)26-18/h4-9,20-21H,3H2,1-2H3

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)=108.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.33 g/mol  logS: -4.61994  SlogP: 2.6559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533871  Sterimol/B1: 2.23531  Sterimol/B2: 3.26052  Sterimol/B3: 3.75213
  Sterimol/B4: 10.7508  Sterimol/L: 16.9085 
 
 Surface and Volume Properties
  Accessible surface: 599.838  Positive charged surface: 415.896  Negative charged surface: 183.941  Volume: 315.25
  Hydrophobic surface: 425.546  Hydrophilic surface: 174.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.