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


SIAL-ZINC04545936

 MMsINC code: MMs03922024
Type: Ionized
Formula: C19H23O5-
SMILES:   O1C23C(C(C)(C(O)CC2)C1=O)C(C12CC(C(C1)CCC23)=C)C(=O)[O-]
InChI:   InChI=1/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17-,18+,19-/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)=89.5001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.388 g/mol  logS: -3.33526  SlogP: 0.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205898  Sterimol/B1: 3.69464  Sterimol/B2: 3.7249  Sterimol/B3: 5.12436
  Sterimol/B4: 6.22165  Sterimol/L: 13.1839 
 
 Surface and Volume Properties
  Accessible surface: 495.759  Positive charged surface: 313.077  Negative charged surface: 182.682  Volume: 304.625
  Hydrophobic surface: 309.353  Hydrophilic surface: 186.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 8
 
 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:


MMs03922023
SIAL-ZINC04545936