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


PUBCHEM-ZINC04096559

 MMsINC code: MMs03089972
Type: Neutral
Formula: C16H26O3
SMILES:   O1C(CC)(C)C1CC\C(=C/CC\C(=C/C(O)=O)\C)\C
InChI:   InChI=1/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16-/m1/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)=58.9008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.381 g/mol  logS: -3.50782  SlogP: 4.0915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671571  Sterimol/B1: 3.23925  Sterimol/B2: 3.61385  Sterimol/B3: 4.30945
  Sterimol/B4: 5.38953  Sterimol/L: 17.7136 
 
 Surface and Volume Properties
  Accessible surface: 568.623  Positive charged surface: 374.528  Negative charged surface: 194.095  Volume: 291.25
  Hydrophobic surface: 421.54  Hydrophilic surface: 147.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03089973
PUBCHEM-ZINC04096559