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


NCID-ZINC04705626

 MMsINC code: MMs02394278
Type: Neutral
Formula: C13H24O
SMILES:   O=C(CC)C1CC(CCC1C)C(C)C
InChI:   InChI=1/C13H24O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h9-12H,5-8H2,1-4H3/t10-,11-,12-/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)=32.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -4.04642  SlogP: 3.6739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919119  Sterimol/B1: 2.58827  Sterimol/B2: 2.88766  Sterimol/B3: 3.1845
  Sterimol/B4: 6.82502  Sterimol/L: 12.7184 
 
 Surface and Volume Properties
  Accessible surface: 435.059  Positive charged surface: 321.444  Negative charged surface: 113.615  Volume: 229.625
  Hydrophobic surface: 337.923  Hydrophilic surface: 97.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.