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


PUBCHEM-ZINC06815733

 MMsINC code: MMs03866285
Type: Ionized
Formula: C12H14NO7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1ccc(N)cc1
InChI:   InChI=1/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/p-1/t7-,8+,9+,10-,12-/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)=94.0201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.244 g/mol  logS: -0.97702  SlogP: -2.7949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797008  Sterimol/B1: 2.31638  Sterimol/B2: 3.40814  Sterimol/B3: 4.0778
  Sterimol/B4: 6.43248  Sterimol/L: 13.5946 
 
 Surface and Volume Properties
  Accessible surface: 465.082  Positive charged surface: 274.022  Negative charged surface: 191.06  Volume: 239
  Hydrophobic surface: 202.318  Hydrophilic surface: 262.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs03866284
PUBCHEM-ZINC06815733