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CHEMBLOCK-ZINC00061679

MMsINC code: MMs00492204

Type: Tautomer
Formula: C15H13ClN2O3
SMILES:   Clc1ccccc1C(=O)N\N=C/c1ccc(O)cc1OC
InChI:   InChI=1/C15H13ClN2O3/c1-21-14-8-11(19)7-6-10(14)9-17-18-15(20)12-4-2-3-5-13(12)16/h2-9,19H,1H3,(H,18,20)/b17-9-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.733 g/mol  logS: -3.96087  SlogP: 2.8181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443709  Sterimol/B1: 2.26186  Sterimol/B2: 3.77701  Sterimol/B3: 4.24644
  Sterimol/B4: 5.85472  Sterimol/L: 15.2325 
 
 Surface and Volume Properties
  Accessible surface: 521.764  Positive charged surface: 308.141  Negative charged surface: 213.623  Volume: 271.125
  Hydrophobic surface: 394.063  Hydrophilic surface: 127.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00492203
CHEMBLOCK-ZINC00061679