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


PUBCHEM-ZINC05167488

 MMsINC code: MMs03219727
Type: Neutral
Formula: C8H13NO7
SMILES:   OC(C(NC(=O)C)C=O)C(O)C(O)C(O)=O
InChI:   InChI=1/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,12-14H,1H3,(H,9,11)(H,15,16)/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)=60.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.192 g/mol  logS: 0.80876  SlogP: -3.1427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145061  Sterimol/B1: 2.44094  Sterimol/B2: 3.29512  Sterimol/B3: 3.47988
  Sterimol/B4: 6.74194  Sterimol/L: 11.6546 
 
 Surface and Volume Properties
  Accessible surface: 414.901  Positive charged surface: 242.879  Negative charged surface: 172.022  Volume: 195.125
  Hydrophobic surface: 139.797  Hydrophilic surface: 275.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03219728
PUBCHEM-ZINC05167488