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PUBCHEM-ZINC00113777

 MMsINC code: MMs02633398
Type: Neutral
Formula: C15H22ClN2O2+
SMILES:   ClC=1CC2C(CC=1)C(=O)N(CC[N+](CC=C)(C)C)C2=O
InChI:   InChI=1/C15H22ClN2O2/c1-4-8-18(2,3)9-7-17-14(19)12-6-5-11(16)10-13(12)15(17)20/h4-5,12-13H,1,6-10H2,2-3H3/q+1/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=48.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.806 g/mol  logS: -1.2193  SlogP: 1.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774199  Sterimol/B1: 2.13224  Sterimol/B2: 3.59859  Sterimol/B3: 3.64125
  Sterimol/B4: 5.63977  Sterimol/L: 16.5258 
 
 Surface and Volume Properties
  Accessible surface: 523.224  Positive charged surface: 332.855  Negative charged surface: 190.369  Volume: 286.375
  Hydrophobic surface: 367.641  Hydrophilic surface: 155.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.