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


PUBCHEM-ZINC06293744

 MMsINC code: MMs03661307
Type: Neutral
Formula: C9H13NO6
SMILES:   OC(=O)C(NC(=O)C)CCCC(=O)C(O)=O
InChI:   InChI=1/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/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)=32.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.204 g/mol  logS: -0.37896  SlogP: -0.6003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572671  Sterimol/B1: 2.28428  Sterimol/B2: 2.57185  Sterimol/B3: 3.41463
  Sterimol/B4: 7.65646  Sterimol/L: 13.6347 
 
 Surface and Volume Properties
  Accessible surface: 449.819  Positive charged surface: 268.388  Negative charged surface: 181.431  Volume: 203.625
  Hydrophobic surface: 176.933  Hydrophilic surface: 272.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03661308
PUBCHEM-ZINC06293744