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IBS-ZINC00507489

 MMsINC code: MMs01742861
Type: Neutral
Formula: C20H13ClN2O2
SMILES:   Clc1ccccc1C1=Nc2c(cccc2)C(=O)N1c1cc(O)ccc1
InChI:   InChI=1/C20H13ClN2O2/c21-17-10-3-1-8-15(17)19-22-18-11-4-2-9-16(18)20(25)23(19)13-6-5-7-14(24)12-13/h1-12,24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.789 g/mol  logS: -6.04956  SlogP: 4.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11917  Sterimol/B1: 3.92508  Sterimol/B2: 4.53164  Sterimol/B3: 4.72078
  Sterimol/B4: 6.03359  Sterimol/L: 13.4054 
 
 Surface and Volume Properties
  Accessible surface: 538.114  Positive charged surface: 290.084  Negative charged surface: 248.03  Volume: 309.125
  Hydrophobic surface: 451.297  Hydrophilic surface: 86.817
 
 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
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Ions/Tautomers related molecules: no related molecules available.