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PUBCHEM-ZINC03627565

 MMsINC code: MMs03026286
Type: Neutral
Formula: C12H13ClN2O3
SMILES:   Clc1ccc(cc1)CON1CC(C)C(=O)NC1=O
InChI:   InChI=1/C12H13ClN2O3/c1-8-6-15(12(17)14-11(8)16)18-7-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.7 g/mol  logS: -2.87493  SlogP: 2.2259  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0684211  Sterimol/B1: 2.06172  Sterimol/B2: 2.60239  Sterimol/B3: 4.56817
  Sterimol/B4: 5.34403  Sterimol/L: 15.5872 
 
 Surface and Volume Properties
  Accessible surface: 478.068  Positive charged surface: 245.797  Negative charged surface: 232.271  Volume: 234.875
  Hydrophobic surface: 335.353  Hydrophilic surface: 142.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.