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


PUBCHEM-ZINC05114373

 MMsINC code: MMs03202463
Type: Tautomer
Formula: C14H24O2
SMILES:   O=C(\C(=C(\O)/C(C)C)\C)C(CC=C(C)C)C
InChI:   InChI=1/C14H24O2/c1-9(2)7-8-11(5)14(16)12(6)13(15)10(3)4/h7,10-11,15H,8H2,1-6H3/b13-12-/t11-/m0/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)=67.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.344 g/mol  logS: -2.27918  SlogP: 4.0359  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804732  Sterimol/B1: 2.25668  Sterimol/B2: 3.37619  Sterimol/B3: 3.85879
  Sterimol/B4: 4.78241  Sterimol/L: 15.244 
 
 Surface and Volume Properties
  Accessible surface: 493.377  Positive charged surface: 328.845  Negative charged surface: 164.532  Volume: 255.375
  Hydrophobic surface: 373.644  Hydrophilic surface: 119.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs03202459
PUBCHEM-ZINC05114373