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


MDPI-ZINC03847502

 MMsINC code: MMs02181022
Type: Neutral
Formula: C7H12O5
SMILES:   O(C(=O)C)CC(O)CC(OC)=O
InChI:   InChI=1/C7H12O5/c1-5(8)12-4-6(9)3-7(10)11-2/h6,9H,3-4H2,1-2H3/t6-/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)=21.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: -0.09362  SlogP: -0.5265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477819  Sterimol/B1: 2.40917  Sterimol/B2: 2.41436  Sterimol/B3: 3.57073
  Sterimol/B4: 3.80445  Sterimol/L: 14.3636 
 
 Surface and Volume Properties
  Accessible surface: 391.945  Positive charged surface: 280.635  Negative charged surface: 111.31  Volume: 163.625
  Hydrophobic surface: 263.901  Hydrophilic surface: 128.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.