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


CHEMBRIDGE-ZINC04870813

 MMsINC code: MMs00807811
Type: Tautomer
Formula: C19H14ClNO5
SMILES:   Clc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H14ClNO5/c1-10(22)15-16(11-5-7-13(20)8-6-11)21(18(24)17(15)23)14-4-2-3-12(9-14)19(25)26/h2-9,16,22H,1H3,(H,25,26)/b15-10+/t16-/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)=94.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.776 g/mol  logS: -4.62961  SlogP: 3.6227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117813  Sterimol/B1: 2.85348  Sterimol/B2: 3.33987  Sterimol/B3: 4.4497
  Sterimol/B4: 9.27142  Sterimol/L: 15.223 
 
 Surface and Volume Properties
  Accessible surface: 565.411  Positive charged surface: 274.795  Negative charged surface: 290.616  Volume: 316.25
  Hydrophobic surface: 369.729  Hydrophilic surface: 195.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00807809
CHEMBRIDGE-ZINC04870813