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


ACROSORGANICS-ZINC00404441

 MMsINC code: MMs00007751
Type: Neutral
Formula: C5H12O2
SMILES:   O(C(CCO)C)C
InChI:   InChI=1/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3/t5-/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)=11.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.05962  SlogP: 0.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121003  Sterimol/B1: 2.28219  Sterimol/B2: 2.68507  Sterimol/B3: 2.72826
  Sterimol/B4: 5.39361  Sterimol/L: 9.43087 
 
 Surface and Volume Properties
  Accessible surface: 300.399  Positive charged surface: 248.232  Negative charged surface: 52.1672  Volume: 117.375
  Hydrophobic surface: 219.075  Hydrophilic surface: 81.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.