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


NCID-ZINC01673346

 MMsINC code: MMs02309260
Type: Neutral
Formula: C7H16O3
SMILES:   O(C(C)C)CCOCCO
InChI:   InChI=1/C7H16O3/c1-7(2)10-6-5-9-4-3-8/h7-8H,3-6H2,1-2H3

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)=31.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.3277  SlogP: 0.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762167  Sterimol/B1: 2.12473  Sterimol/B2: 2.8372  Sterimol/B3: 3.25038
  Sterimol/B4: 5.50245  Sterimol/L: 12.2663 
 
 Surface and Volume Properties
  Accessible surface: 395.1  Positive charged surface: 324.215  Negative charged surface: 70.8846  Volume: 160.75
  Hydrophobic surface: 290.942  Hydrophilic surface: 104.158
 
 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.