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


ACROSORGANICS-ZINC00396127

 MMsINC code: MMs00007515
Type: Neutral
Formula: C6H12O2
SMILES:   O1CC(C1)(CC)CO
InChI:   InChI=1/C6H12O2/c1-2-6(3-7)4-8-5-6/h7H,2-5H2,1H3

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)=24.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.4728  SlogP: 0.4053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389418  Sterimol/B1: 3.22052  Sterimol/B2: 3.22398  Sterimol/B3: 3.43106
  Sterimol/B4: 4.0859  Sterimol/L: 8.38301 
 
 Surface and Volume Properties
  Accessible surface: 292.65  Positive charged surface: 174.91  Negative charged surface: 53.7802  Volume: 124.75
  Hydrophobic surface: 177.51  Hydrophilic surface: 115.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.