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


PUBCHEM-ZINC03147816

 MMsINC code: MMs03001342
Type: Neutral
Formula: C16H13ClN2O4
SMILES:   Clc1ccc(cc1)\C=N\OCC(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C16H13ClN2O4/c17-12-7-5-11(6-8-12)9-18-23-10-15(20)19-14-4-2-1-3-13(14)16(21)22/h1-9H,10H2,(H,19,20)(H,21,22)/b18-9+

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)=85.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.743 g/mol  logS: -4.31866  SlogP: 3.0274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110235  Sterimol/B1: 2.48178  Sterimol/B2: 2.99541  Sterimol/B3: 3.34748
  Sterimol/B4: 6.37502  Sterimol/L: 19.6592 
 
 Surface and Volume Properties
  Accessible surface: 585.823  Positive charged surface: 315.072  Negative charged surface: 270.751  Volume: 293
  Hydrophobic surface: 427.113  Hydrophilic surface: 158.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03001343
PUBCHEM-ZINC03147816