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


IBS-ZINC04772865

 MMsINC code: MMs01892552
Type: Neutral
Formula: C18H13ClN2O3
SMILES:   Clc1cc2C=C(/C(=N\NC(=O)c3ccccc3)/C)C(Oc2cc1)=O
InChI:   InChI=1/C18H13ClN2O3/c1-11(20-21-17(22)12-5-3-2-4-6-12)15-10-13-9-14(19)7-8-16(13)24-18(15)23/h2-10H,1H3,(H,21,22)/b20-11+

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)=115.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.766 g/mol  logS: -6.00075  SlogP: 3.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00311894  Sterimol/B1: 2.0063  Sterimol/B2: 2.24514  Sterimol/B3: 2.49682
  Sterimol/B4: 5.96399  Sterimol/L: 19.4039 
 
 Surface and Volume Properties
  Accessible surface: 570.896  Positive charged surface: 261.59  Negative charged surface: 309.306  Volume: 303
  Hydrophobic surface: 461.718  Hydrophilic surface: 109.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.