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


ACROSORGANICS-ZINC00404383

 MMsINC code: MMs00007723
Type: Neutral
Formula: C6H14O3
SMILES:   O(C(CO)C)CC(O)C
InChI:   InChI=1/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3/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)=33.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.175 g/mol  logS: 0.01748  SlogP: -0.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202573  Sterimol/B1: 2.30828  Sterimol/B2: 2.76539  Sterimol/B3: 3.76363
  Sterimol/B4: 4.74201  Sterimol/L: 9.74714 
 
 Surface and Volume Properties
  Accessible surface: 343.268  Positive charged surface: 271.378  Negative charged surface: 71.8899  Volume: 142.75
  Hydrophobic surface: 206.901  Hydrophilic surface: 136.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.