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


PUBCHEM-ZINC05922974

 MMsINC code: MMs03444838
Type: Neutral
Formula: C5H10O3
SMILES:   OC(=O)C(CC)CO
InChI:   InChI=1/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/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)=3.51608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.01725  SlogP: 0.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1492  Sterimol/B1: 2.37627  Sterimol/B2: 2.81885  Sterimol/B3: 3.05072
  Sterimol/B4: 5.25675  Sterimol/L: 8.57751 
 
 Surface and Volume Properties
  Accessible surface: 289.702  Positive charged surface: 211.389  Negative charged surface: 78.3127  Volume: 115.625
  Hydrophobic surface: 137.392  Hydrophilic surface: 152.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03444839
PUBCHEM-ZINC05922974