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


PUBCHEM-ZINC05830039

 MMsINC code: MMs03404925
Type: Ionized
Formula: C7H12NO7-
SMILES:   O1C(O)(C(=O)N)C([O-])C(O)C(O)C1CO
InChI:   InChI=1/C7H12NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-11,14H,1H2,(H2,8,13)/q-1/t2-,3-,4+,5-,7-/m1/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)=52.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.173 g/mol  logS: 0.72464  SlogP: -3.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274788  Sterimol/B1: 2.95356  Sterimol/B2: 2.97982  Sterimol/B3: 3.88295
  Sterimol/B4: 6.59994  Sterimol/L: 9.91864 
 
 Surface and Volume Properties
  Accessible surface: 373.596  Positive charged surface: 223.6  Negative charged surface: 149.996  Volume: 175.125
  Hydrophobic surface: 95.5734  Hydrophilic surface: 278.0226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 1  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:


MMs03404924
PUBCHEM-ZINC05830039