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


PUBCHEM-ZINC03998814

 MMsINC code: MMs03086654
Type: Ionized
Formula: C13H16NO7-
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-4-2-1-3-6(7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/p-1/t8-,9+,10+,11+,12-/m0/s1

Download   format file 
Drug Similarity  |  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)=68.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.271 g/mol  logS: -0.77324  SlogP: -2.7381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958529  Sterimol/B1: 3.34882  Sterimol/B2: 3.53604  Sterimol/B3: 4.01434
  Sterimol/B4: 5.83935  Sterimol/L: 12.7 
 
 Surface and Volume Properties
  Accessible surface: 469.11  Positive charged surface: 277.341  Negative charged surface: 191.769  Volume: 254.75
  Hydrophobic surface: 266.927  Hydrophilic surface: 202.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs03086653
PUBCHEM-ZINC03998814