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


ENAMINE-ZINC04027033

 MMsINC code: MMs01530720
Type: Ionized
Formula: C19H18O8-2
SMILES:   O1c2c(C3=C(CCCC3)C1=O)c(OC(C(=O)[O-])C)cc(OC(C(=O)[O-])C)c2
InChI:   InChI=1/C19H20O8/c1-9(17(20)21)25-11-7-14(26-10(2)18(22)23)16-12-5-3-4-6-13(12)19(24)27-15(16)8-11/h7-10H,3-6H2,1-2H3,(H,20,21)(H,22,23)/p-2/t9-,10+/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)=103.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.345 g/mol  logS: -5.31451  SlogP: -0.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706984  Sterimol/B1: 2.60439  Sterimol/B2: 4.80283  Sterimol/B3: 5.61886
  Sterimol/B4: 6.67852  Sterimol/L: 15.783 
 
 Surface and Volume Properties
  Accessible surface: 585.75  Positive charged surface: 323.37  Negative charged surface: 262.379  Volume: 328.375
  Hydrophobic surface: 319.146  Hydrophilic surface: 266.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01530719
ENAMINE-ZINC04027033