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


ACROSORGANICS-ZINC00388765

 MMsINC code: MMs00007139
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)CC(O)C)CC
InChI:   InChI=1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/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)=8.68171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.33251  SlogP: 0.3204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675907  Sterimol/B1: 2.54589  Sterimol/B2: 2.56411  Sterimol/B3: 3.02329
  Sterimol/B4: 3.70943  Sterimol/L: 12.0992 
 
 Surface and Volume Properties
  Accessible surface: 339.412  Positive charged surface: 244.131  Negative charged surface: 95.2808  Volume: 136.875
  Hydrophobic surface: 213.681  Hydrophilic surface: 125.731
 
 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.