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PUBCHEM-ZINC05958050

MMsINC code: MMs03460897

Type: Neutral
Formula: C17H17ClN2O3
SMILES:   Clc1cc(C)c(OCC(=O)N\N=C(\C)/c2ccc(O)cc2)cc1
InChI:   InChI=1/C17H17ClN2O3/c1-11-9-14(18)5-8-16(11)23-10-17(22)20-19-12(2)13-3-6-15(21)7-4-13/h3-9,21H,10H2,1-2H3,(H,20,22)/b19-12-

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Potential Energy
Epot(MMFF94)=115.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.787 g/mol  logS: -4.45394  SlogP: 3.27322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230742  Sterimol/B1: 2.61453  Sterimol/B2: 3.10232  Sterimol/B3: 3.27018
  Sterimol/B4: 7.35534  Sterimol/L: 16.7513 
 
 Surface and Volume Properties
  Accessible surface: 600.456  Positive charged surface: 319.741  Negative charged surface: 280.715  Volume: 306.75
  Hydrophobic surface: 482.934  Hydrophilic surface: 117.522
 
 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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Ions/Tautomers related molecules: no related molecules available.