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


PUBCHEM-ZINC06020541

 MMsINC code: MMs03495628
Type: Neutral
Formula: C17H28O5
SMILES:   O(C(CCCC(C\C=C(\C(=C/C(O)=O)\C)/C(O)=O)C)(C)C)C
InChI:   InChI=1/C17H28O5/c1-12(7-6-10-17(3,4)22-5)8-9-14(16(20)21)13(2)11-15(18)19/h9,11-12H,6-8,10H2,1-5H3,(H,18,19)(H,20,21)/b13-11+,14-9-/t12-/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)=73.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.406 g/mol  logS: -3.87548  SlogP: 3.6498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720559  Sterimol/B1: 2.62474  Sterimol/B2: 2.8891  Sterimol/B3: 5.11753
  Sterimol/B4: 6.73866  Sterimol/L: 18.1483 
 
 Surface and Volume Properties
  Accessible surface: 612.156  Positive charged surface: 421.732  Negative charged surface: 190.424  Volume: 322.625
  Hydrophobic surface: 379.603  Hydrophilic surface: 232.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs03495629
PUBCHEM-ZINC06020541