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


ACROSORGANICS-ZINC04262155

 MMsINC code: MMs00017280
Type: Neutral
Formula: C4H6O4
SMILES:   O1CC(O)C(O)C1=O
InChI:   InChI=1/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/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)=32.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.088 g/mol  logS: 0.25753  SlogP: -1.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195172  Sterimol/B1: 2.56834  Sterimol/B2: 2.60839  Sterimol/B3: 2.86954
  Sterimol/B4: 4.0858  Sterimol/L: 7.59748 
 
 Surface and Volume Properties
  Accessible surface: 263.416  Positive charged surface: 173.533  Negative charged surface: 89.8829  Volume: 95.75
  Hydrophobic surface: 90.3971  Hydrophilic surface: 173.0189
 
 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.