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IBS-ZINC05210222

 MMsINC code: MMs01931529
Type: Neutral
Formula: C22H17ClN2O2
SMILES:   Clc1ccc(cc1)COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C22H17ClN2O2/c23-17-8-6-15(7-9-17)14-27-18-10-11-19(21(26)12-18)22-20(13-24-25-22)16-4-2-1-3-5-16/h1-13,26H,14H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.843 g/mol  logS: -6.8331  SlogP: 5.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602224  Sterimol/B1: 2.54583  Sterimol/B2: 3.27767  Sterimol/B3: 3.66505
  Sterimol/B4: 8.89166  Sterimol/L: 18.7304 
 
 Surface and Volume Properties
  Accessible surface: 635.315  Positive charged surface: 333.947  Negative charged surface: 301.368  Volume: 351.875
  Hydrophobic surface: 504.356  Hydrophilic surface: 130.959
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.