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


PUBCHEM-ZINC06036440

 MMsINC code: MMs03506272
Type: Neutral
Formula: C7H14O4
SMILES:   O(C(=O)C(O)C)CCC(O)C
InChI:   InChI=1/C7H14O4/c1-5(8)3-4-11-7(10)6(2)9/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m1/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)=26.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.44982  SlogP: -0.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482337  Sterimol/B1: 2.53555  Sterimol/B2: 2.88952  Sterimol/B3: 2.93592
  Sterimol/B4: 4.2771  Sterimol/L: 12.9558 
 
 Surface and Volume Properties
  Accessible surface: 383.663  Positive charged surface: 274.281  Negative charged surface: 109.382  Volume: 160
  Hydrophobic surface: 210.675  Hydrophilic surface: 172.988
 
 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.