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


IBS-ZINC04046244

MMsINC code: MMs01877658

Type: Ionized
Formula: C16H17O5-
SMILES:   O1c2c(ccc(OC(C)C)c2)C(C)=C(CCC(=O)[O-])C1=O
InChI:   InChI=1/C16H18O5/c1-9(2)20-11-4-5-12-10(3)13(6-7-15(17)18)16(19)21-14(12)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/p-1

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)=54.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.307 g/mol  logS: -3.83592  SlogP: 1.6964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429757  Sterimol/B1: 2.28416  Sterimol/B2: 3.06057  Sterimol/B3: 3.34388
  Sterimol/B4: 6.53514  Sterimol/L: 16.7804 
 
 Surface and Volume Properties
  Accessible surface: 525.643  Positive charged surface: 307.682  Negative charged surface: 217.961  Volume: 274.875
  Hydrophobic surface: 332.993  Hydrophilic surface: 192.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01877657
IBS-ZINC04046244