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


PUBCHEM-ZINC02833429

 MMsINC code: MMs02933514
Type: Neutral
Formula: C16H10ClNO5
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\1/C(NOC/1=O)=C
InChI:   InChI=1/C16H10ClNO5/c1-8-11(16(21)23-18-8)7-10-3-5-14(22-10)9-2-4-13(17)12(6-9)15(19)20/h2-7,18H,1H2,(H,19,20)/b11-7-

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)=106.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.711 g/mol  logS: -5.54037  SlogP: 3.2567  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.97841e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10454  Sterimol/B3: 5.35634
  Sterimol/B4: 5.43403  Sterimol/L: 16.4396 
 
 Surface and Volume Properties
  Accessible surface: 520.57  Positive charged surface: 256.941  Negative charged surface: 263.629  Volume: 279.75
  Hydrophobic surface: 331.082  Hydrophilic surface: 189.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02933515
PUBCHEM-ZINC02833429