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


PUBCHEM-ZINC06030668

 MMsINC code: MMs03503172
Type: Ionized
Formula: C15H19O3-
SMILES:   O=C1C23C(CCC2(C=C(C(=O)[O-])C3C)C)C(C1)C
InChI:   InChI=1/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,14+,15-/m1/s1

Download   format file 
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)=149.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.314 g/mol  logS: -3.14567  SlogP: 1.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236671  Sterimol/B1: 3.02354  Sterimol/B2: 3.76414  Sterimol/B3: 4.45072
  Sterimol/B4: 5.47347  Sterimol/L: 11.8087 
 
 Surface and Volume Properties
  Accessible surface: 436.013  Positive charged surface: 269.412  Negative charged surface: 166.601  Volume: 244.25
  Hydrophobic surface: 272.33  Hydrophilic surface: 163.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03503171
PUBCHEM-ZINC06030668