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


PUBCHEM-ZINC04097024

MMsINC code: MMs03090205

Type: Ionized
Formula: C20H26O5-2
SMILES:   OC12CC3(C(CC1)C1(C(C(CCC1)(C(=O)[O-])C)C3C(=O)[O-])C)CC2=C
InChI:   InChI=1/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/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)=125.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -3.75793  SlogP: 0.4062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202191  Sterimol/B1: 2.85393  Sterimol/B2: 3.02719  Sterimol/B3: 4.94807
  Sterimol/B4: 7.11196  Sterimol/L: 13.2287 
 
 Surface and Volume Properties
  Accessible surface: 508.773  Positive charged surface: 301.752  Negative charged surface: 207.022  Volume: 329.875
  Hydrophobic surface: 301.582  Hydrophilic surface: 207.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 7
 
 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:


MMs03090204
PUBCHEM-ZINC04097024