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


NCID-ZINC01596125

 MMsINC code: MMs02250244
Type: Neutral
Formula: C4H10O3
SMILES:   OC(CO)(CO)C
InChI:   InChI=1/C4H10O3/c1-4(7,2-5)3-6/h5-7H,2-3H2,1H3

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)=35.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.121 g/mol  logS: 0.68987  SlogP: -1.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289116  Sterimol/B1: 1.969  Sterimol/B2: 3.00338  Sterimol/B3: 3.38751
  Sterimol/B4: 4.69019  Sterimol/L: 9.10675 
 
 Surface and Volume Properties
  Accessible surface: 278.304  Positive charged surface: 213.863  Negative charged surface: 64.4411  Volume: 103.625
  Hydrophobic surface: 123.931  Hydrophilic surface: 154.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.