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


NCID-ZINC05048197

 MMsINC code: MMs02432546
Type: Ionized
Formula: C7H11O7-
SMILES:   OC(C([O-])C(O)C(=O)C=O)C(O)CO
InChI:   InChI=1/C7H11O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,4-7,9,11-13H,2H2/q-1/t4-,5+,6-,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)=32.1525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.158 g/mol  logS: 0.98674  SlogP: -3.3715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687454  Sterimol/B1: 2.88374  Sterimol/B2: 3.03866  Sterimol/B3: 3.35122
  Sterimol/B4: 3.98428  Sterimol/L: 12.3525 
 
 Surface and Volume Properties
  Accessible surface: 372.414  Positive charged surface: 219.131  Negative charged surface: 153.282  Volume: 167.5
  Hydrophobic surface: 127.162  Hydrophilic surface: 245.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02432545
NCID-ZINC05048197