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


PUBCHEM-ZINC05998328

 MMsINC code: MMs03482369
Type: Ionized
Formula: C7H11O7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1OC
InChI:   InChI=1/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5-,7+/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)=55.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.158 g/mol  logS: 0.44594  SlogP: -3.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100072  Sterimol/B1: 2.76428  Sterimol/B2: 2.93697  Sterimol/B3: 4.81723
  Sterimol/B4: 5.17038  Sterimol/L: 10.6036 
 
 Surface and Volume Properties
  Accessible surface: 365.051  Positive charged surface: 236.215  Negative charged surface: 128.837  Volume: 165.25
  Hydrophobic surface: 158.875  Hydrophilic surface: 206.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03482368
PUBCHEM-ZINC05998328