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


PUBCHEM-ZINC05019834

 MMsINC code: MMs03190057
Type: Ionized
Formula: C15H16NO7-
SMILES:   O(C(C(OC(=O)C)C(=O)[O-])C(=O)NCc1ccccc1)C(=O)C
InChI:   InChI=1/C15H17NO7/c1-9(17)22-12(13(15(20)21)23-10(2)18)14(19)16-8-11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3,(H,16,19)(H,20,21)/p-1/t12-,13+/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)=33.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.293 g/mol  logS: -2.61836  SlogP: -0.8175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874587  Sterimol/B1: 2.78914  Sterimol/B2: 3.43331  Sterimol/B3: 3.74452
  Sterimol/B4: 7.15547  Sterimol/L: 15.047 
 
 Surface and Volume Properties
  Accessible surface: 549.94  Positive charged surface: 284.376  Negative charged surface: 265.563  Volume: 288.875
  Hydrophobic surface: 366.88  Hydrophilic surface: 183.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03190056
PUBCHEM-ZINC05019834