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


IBS-ZINC02324031

 MMsINC code: MMs01832379
Type: Neutral
Formula: C20H17ClN2O3
SMILES:   Clc1ccc(N2NC(=C)\C(=C\c3ccc(cc3)CC)\C2=O)cc1C(O)=O
InChI:   InChI=1/C20H17ClN2O3/c1-3-13-4-6-14(7-5-13)10-16-12(2)22-23(19(16)24)15-8-9-18(21)17(11-15)20(25)26/h4-11,22H,2-3H2,1H3,(H,25,26)/b16-10-

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)=120.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.82 g/mol  logS: -5.86503  SlogP: 4.04907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249297  Sterimol/B1: 2.46862  Sterimol/B2: 3.92204  Sterimol/B3: 4.56806
  Sterimol/B4: 7.67357  Sterimol/L: 17.9398 
 
 Surface and Volume Properties
  Accessible surface: 615.012  Positive charged surface: 332.703  Negative charged surface: 282.31  Volume: 337.25
  Hydrophobic surface: 434.593  Hydrophilic surface: 180.419
 
 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


MMs01832380
IBS-ZINC02324031