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


PUBCHEM-ZINC02170316

 MMsINC code: MMs02879805
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(=O)C(O)(C(=O)CC)C)C
InChI:   InChI=1/C7H12O4/c1-4-5(8)7(2,10)6(9)11-3/h10H,4H2,1-3H3/t7-/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)=39.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.66386  SlogP: -0.1105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128352  Sterimol/B1: 2.52583  Sterimol/B2: 2.80626  Sterimol/B3: 3.66646
  Sterimol/B4: 4.89675  Sterimol/L: 11.8667 
 
 Surface and Volume Properties
  Accessible surface: 355.667  Positive charged surface: 252.129  Negative charged surface: 103.538  Volume: 153.75
  Hydrophobic surface: 230.518  Hydrophilic surface: 125.149
 
 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.