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


PUBCHEM-ZINC05114376

 MMsINC code: MMs03202466
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-/m1/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)=51.3603 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: 0.119797  Sterimol/B1: 2.50015  Sterimol/B2: 2.59612  Sterimol/B3: 4.69963
  Sterimol/B4: 6.29931  Sterimol/L: 13.5938 
 
 Surface and Volume Properties
  Accessible surface: 481.566  Positive charged surface: 317.211  Negative charged surface: 164.355  Volume: 257.875
  Hydrophobic surface: 366.018  Hydrophilic surface: 115.548
 
 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:


MMs03202464
PUBCHEM-ZINC05114376