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


ALFAAESAR-ZINC05239590

 MMsINC code: MMs00025755
Type: Neutral
Formula: C7H12O4
SMILES:   O1C2C(OC1(C)C)COC2O
InChI:   InChI=1/C7H12O4/c1-7(2)10-4-3-9-6(8)5(4)11-7/h4-6,8H,3H2,1-2H3/t4-,5-,6-/m1/s1

Download   format file 
Drug Similarity  |  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)=40.6947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.70471  SlogP: -0.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23632  Sterimol/B1: 2.27852  Sterimol/B2: 2.76179  Sterimol/B3: 4.12409
  Sterimol/B4: 4.4987  Sterimol/L: 9.81986 
 
 Surface and Volume Properties
  Accessible surface: 335.683  Positive charged surface: 242.284  Negative charged surface: 93.3991  Volume: 147.875
  Hydrophobic surface: 198.43  Hydrophilic surface: 137.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.