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


NCID-ZINC04692347

MMsINC code: MMs02393929

Type: Neutral
Formula: C10H18O
SMILES:   O=C1CC(CC(C1)C)C(C)C
InChI:   InChI=1/C10H18O/c1-7(2)9-4-8(3)5-10(11)6-9/h7-9H,4-6H2,1-3H3/t8-,9-/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)=30.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.81421  SlogP: 2.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215035  Sterimol/B1: 2.05096  Sterimol/B2: 2.48307  Sterimol/B3: 4.48086
  Sterimol/B4: 5.31775  Sterimol/L: 10.1991 
 
 Surface and Volume Properties
  Accessible surface: 357.475  Positive charged surface: 245.93  Negative charged surface: 111.545  Volume: 176
  Hydrophobic surface: 260.883  Hydrophilic surface: 96.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.