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PUBCHEM-ZINC00486548

 MMsINC code: MMs02691842
Type: Neutral
Formula: C18H17ClN2O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C\1/CCCc2c/1cccc2
InChI:   InChI=1/C18H17ClN2O2/c19-15-9-3-4-11-17(15)23-12-18(22)21-20-16-10-5-7-13-6-1-2-8-14(13)16/h1-4,6,8-9,11H,5,7,10,12H2,(H,21,22)/b20-16+

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Potential Energy
Epot(MMFF94)=104.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -5.22907  SlogP: 3.57557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00988369  Sterimol/B1: 2.89504  Sterimol/B2: 3.04545  Sterimol/B3: 3.41219
  Sterimol/B4: 6.53903  Sterimol/L: 18.5058 
 
 Surface and Volume Properties
  Accessible surface: 592.549  Positive charged surface: 322.396  Negative charged surface: 270.153  Volume: 308.875
  Hydrophobic surface: 527.631  Hydrophilic surface: 64.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.