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PUBCHEM-ZINC05984838

 MMsINC code: MMs03477237
Type: Neutral
Formula: C21H20ClNO2
SMILES:   Clc1ccc2c(nc(cc2C(O)=O)-c2ccc(cc2)C(CC)C)c1C
InChI:   InChI=1/C21H20ClNO2/c1-4-12(2)14-5-7-15(8-6-14)19-11-17(21(24)25)16-9-10-18(22)13(3)20(16)23-19/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.849 g/mol  logS: -7.25234  SlogP: 6.07532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305615  Sterimol/B1: 2.37624  Sterimol/B2: 4.86934  Sterimol/B3: 5.12712
  Sterimol/B4: 6.64808  Sterimol/L: 17.2576 
 
 Surface and Volume Properties
  Accessible surface: 595.869  Positive charged surface: 321.47  Negative charged surface: 263.577  Volume: 338
  Hydrophobic surface: 451.238  Hydrophilic surface: 144.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03477238
PUBCHEM-ZINC05984838