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


NCID-ZINC01420537

 MMsINC code: MMs02218570
Type: Neutral
Formula: C5H12O3
SMILES:   O(CC(O)COC)C
InChI:   InChI=1/C5H12O3/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3

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)=34.3396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.148 g/mol  logS: 0.32672  SlogP: -0.3599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666203  Sterimol/B1: 2.57345  Sterimol/B2: 2.68035  Sterimol/B3: 3.05244
  Sterimol/B4: 3.82361  Sterimol/L: 11.9222 
 
 Surface and Volume Properties
  Accessible surface: 327.502  Positive charged surface: 289.525  Negative charged surface: 37.9764  Volume: 126.5
  Hydrophobic surface: 263.733  Hydrophilic surface: 63.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.