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


NCID-ZINC01583862

 MMsINC code: MMs02240646
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(COC)C)C(=O)C(C)C
InChI:   InChI=1/C8H16O3/c1-6(2)8(9)11-7(3)5-10-4/h6-7H,5H2,1-4H3/t7-/m0/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)=23.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.87946  SlogP: 1.2205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12659  Sterimol/B1: 2.27429  Sterimol/B2: 2.287  Sterimol/B3: 4.18411
  Sterimol/B4: 5.03036  Sterimol/L: 12.3078 
 
 Surface and Volume Properties
  Accessible surface: 396.401  Positive charged surface: 313.125  Negative charged surface: 83.2761  Volume: 173.25
  Hydrophobic surface: 307.987  Hydrophilic surface: 88.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.