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


NCID-ZINC01727160

 MMsINC code: MMs02350776
Type: Neutral
Formula: C12H22O
SMILES:   O=C(C(C)C)CCC1CCCCC1
InChI:   InChI=1/C12H22O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3

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)=16.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.5312  SlogP: 3.572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0623387  Sterimol/B1: 2.51565  Sterimol/B2: 2.61307  Sterimol/B3: 3.45799
  Sterimol/B4: 5.2176  Sterimol/L: 13.7905 
 
 Surface and Volume Properties
  Accessible surface: 430.064  Positive charged surface: 328.316  Negative charged surface: 101.748  Volume: 214.25
  Hydrophobic surface: 365.362  Hydrophilic surface: 64.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.