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


NCID-ZINC01577440

 MMsINC code: MMs02235666
Type: Neutral
Formula: C13H24O
SMILES:   O=C1CC(CC(C(C)C)C1C)C(C)C
InChI:   InChI=1/C13H24O/c1-8(2)11-6-12(9(3)4)10(5)13(14)7-11/h8-12H,6-7H2,1-5H3/t10-,11+,12-/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)=50.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -4.04642  SlogP: 3.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259545  Sterimol/B1: 2.2888  Sterimol/B2: 2.45833  Sterimol/B3: 5.04185
  Sterimol/B4: 7.1385  Sterimol/L: 11.0608 
 
 Surface and Volume Properties
  Accessible surface: 415.379  Positive charged surface: 281.28  Negative charged surface: 134.099  Volume: 227.125
  Hydrophobic surface: 288.381  Hydrophilic surface: 126.998
 
 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.