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


PUBCHEM-ZINC04096202

 MMsINC code: MMs03089788
Type: Ionized
Formula: C8H12NO6-
SMILES:   O1C(CO)C(O)C([O-])C(NC(=O)C)C1=O
InChI:   InChI=1/C8H12NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12H,2H2,1H3,(H,9,11)/q-1/t4-,5+,6-,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)=50.2804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.185 g/mol  logS: 0.20862  SlogP: -2.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146905  Sterimol/B1: 2.43744  Sterimol/B2: 3.94441  Sterimol/B3: 4.37611
  Sterimol/B4: 4.72812  Sterimol/L: 11.8969 
 
 Surface and Volume Properties
  Accessible surface: 395.778  Positive charged surface: 238.761  Negative charged surface: 157.017  Volume: 181.375
  Hydrophobic surface: 192.248  Hydrophilic surface: 203.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03089787
PUBCHEM-ZINC04096202