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


ACROSORGANICS-ZINC00394653

 MMsINC code: MMs00007412
Type: Neutral
Formula: C6H12O2
SMILES:   OC1CC(O)CCC1
InChI:   InChI=1/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2/t5-,6-/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)=10.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.14138  SlogP: 0.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32501  Sterimol/B1: 2.52453  Sterimol/B2: 2.84393  Sterimol/B3: 3.31025
  Sterimol/B4: 5.29918  Sterimol/L: 8.45782 
 
 Surface and Volume Properties
  Accessible surface: 286.128  Positive charged surface: 223.6  Negative charged surface: 62.5273  Volume: 119.875
  Hydrophobic surface: 194.692  Hydrophilic surface: 91.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.