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


NCID-ZINC01599025

 MMsINC code: MMs02252434
Type: Neutral
Formula: C6H12O4
SMILES:   O(C(=O)C(O)C)CCOC
InChI:   InChI=1/C6H12O4/c1-5(7)6(8)10-4-3-9-2/h5,7H,3-4H2,1-2H3/t5-/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)=34.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: -0.26602  SlogP: -0.4432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881331  Sterimol/B1: 2.18489  Sterimol/B2: 2.26452  Sterimol/B3: 3.6081
  Sterimol/B4: 4.64208  Sterimol/L: 11.8939 
 
 Surface and Volume Properties
  Accessible surface: 366.677  Positive charged surface: 289.951  Negative charged surface: 76.7262  Volume: 143.125
  Hydrophobic surface: 250.642  Hydrophilic surface: 116.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.