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PUBCHEM-ZINC05958059

 MMsINC code: MMs03460907
Type: Neutral
Formula: C17H17ClN2O3
SMILES:   Clc1cc(C)c(OCC(=O)N\N=C(\C)/c2ccccc2O)cc1
InChI:   InChI=1/C17H17ClN2O3/c1-11-9-13(18)7-8-16(11)23-10-17(22)20-19-12(2)14-5-3-4-6-15(14)21/h3-9,21H,10H2,1-2H3,(H,20,22)/b19-12-

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Potential Energy
Epot(MMFF94)=109.266 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: 0.048889  Sterimol/B1: 2.84772  Sterimol/B2: 3.65919  Sterimol/B3: 3.93807
  Sterimol/B4: 7.2203  Sterimol/L: 16.1191 
 
 Surface and Volume Properties
  Accessible surface: 603.103  Positive charged surface: 324.807  Negative charged surface: 278.296  Volume: 307.5
  Hydrophobic surface: 504.913  Hydrophilic surface: 98.19
 
 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.