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


ACROSORGANICS-ZINC02034503

 MMsINC code: MMs00012533
Type: Neutral
Formula: C5H12O
SMILES:   OC(C(C)C)C
InChI:   InChI=1/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/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)=11.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.15 g/mol  logS: -0.44596  SlogP: 1.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202126  Sterimol/B1: 2.60686  Sterimol/B2: 2.84912  Sterimol/B3: 2.93271
  Sterimol/B4: 4.53377  Sterimol/L: 8.39447 
 
 Surface and Volume Properties
  Accessible surface: 272.692  Positive charged surface: 198.839  Negative charged surface: 73.8534  Volume: 108.25
  Hydrophobic surface: 169.945  Hydrophilic surface: 102.747
 
 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.