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


NCID-ZINC01566417

 MMsINC code: MMs02227732
Type: Neutral
Formula: C5H10O3
SMILES:   O(CC(OC)=O)CC
InChI:   InChI=1/C5H10O3/c1-3-8-4-5(6)7-2/h3-4H2,1-2H3

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)=21.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: -0.46856  SlogP: 0.1959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439077  Sterimol/B1: 2.3748  Sterimol/B2: 2.37582  Sterimol/B3: 2.37888
  Sterimol/B4: 3.46017  Sterimol/L: 11.9697 
 
 Surface and Volume Properties
  Accessible surface: 320.796  Positive charged surface: 254.809  Negative charged surface: 65.9871  Volume: 119
  Hydrophobic surface: 241.487  Hydrophilic surface: 79.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.