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


PUBCHEM-ZINC01537522

 MMsINC code: MMs02813957
Type: Neutral
Formula: C6H9NO7
SMILES:   OC(CCC(O)=O)(C(=O)NO)C(O)=O
InChI:   InChI=1/C6H9NO7/c8-3(9)1-2-6(13,5(11)12)4(10)7-14/h13-14H,1-2H2,(H,7,10)(H,8,9)(H,11,12)/t6-/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)=49.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.138 g/mol  logS: 0.45468  SlogP: -1.8277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133879  Sterimol/B1: 3.01449  Sterimol/B2: 3.13155  Sterimol/B3: 3.82119
  Sterimol/B4: 4.44879  Sterimol/L: 12.7009 
 
 Surface and Volume Properties
  Accessible surface: 371.791  Positive charged surface: 208.285  Negative charged surface: 163.506  Volume: 157.875
  Hydrophobic surface: 48.7724  Hydrophilic surface: 323.0186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02813958
PUBCHEM-ZINC01537522