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


PUBCHEM-ZINC06488831

 MMsINC code: MMs03763608
Type: Ionized
Formula: C7H11O4-
SMILES:   O1C(C)C(OC1(C(=O)[O-])C)C
InChI:   InChI=1/C7H12O4/c1-4-5(2)11-7(3,10-4)6(8)9/h4-5H,1-3H3,(H,8,9)/p-1/t4-,5-/m1/s1

Download   format file 
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)=62.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.161 g/mol  logS: -1.31854  SlogP: -0.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303876  Sterimol/B1: 2.30022  Sterimol/B2: 3.59781  Sterimol/B3: 3.9579
  Sterimol/B4: 5.56308  Sterimol/L: 9.47733 
 
 Surface and Volume Properties
  Accessible surface: 336.632  Positive charged surface: 203.588  Negative charged surface: 133.044  Volume: 147
  Hydrophobic surface: 180.229  Hydrophilic surface: 156.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03763607
PUBCHEM-ZINC06488831