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


ACROSORGANICS-ZINC04262096

 MMsINC code: MMs00017226
Type: Neutral
Formula: C10H18O
SMILES:   OC1(CCC(=CC1)C)C(C)C
InChI:   InChI=1/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/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)=37.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -1.06942  SlogP: 2.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183598  Sterimol/B1: 3.02267  Sterimol/B2: 3.12172  Sterimol/B3: 3.87956
  Sterimol/B4: 4.03455  Sterimol/L: 10.9877 
 
 Surface and Volume Properties
  Accessible surface: 360.656  Positive charged surface: 255.195  Negative charged surface: 105.461  Volume: 177.75
  Hydrophobic surface: 279.653  Hydrophilic surface: 81.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.