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IBS-ZINC00302328

 MMsINC code: MMs01734631
Type: Neutral
Formula: C16H10Cl2N2O2
SMILES:   Clc1ccccc1C(=O)c1c[nH]nc1-c1cc(Cl)ccc1O
InChI:   InChI=1/C16H10Cl2N2O2/c17-9-5-6-14(21)11(7-9)15-12(8-19-20-15)16(22)10-3-1-2-4-13(10)18/h1-8,21H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.174 g/mol  logS: -5.39554  SlogP: 4.3201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211026  Sterimol/B1: 2.54957  Sterimol/B2: 5.29647  Sterimol/B3: 5.86307
  Sterimol/B4: 6.48719  Sterimol/L: 12.0149 
 
 Surface and Volume Properties
  Accessible surface: 503.081  Positive charged surface: 223.273  Negative charged surface: 279.808  Volume: 280.125
  Hydrophobic surface: 361.723  Hydrophilic surface: 141.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.