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PUBCHEM-ZINC00968520

 MMsINC code: MMs02746150
Type: Neutral
Formula: C15H19NO2
SMILES:   O1C(C)(C)C(=O)\C(=C\Nc2ccccc2)\C1(C)C
InChI:   InChI=1/C15H19NO2/c1-14(2)12(13(17)15(3,4)18-14)10-16-11-8-6-5-7-9-11/h5-10,16H,1-4H3/b12-10+

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Potential Energy
Epot(MMFF94)=84.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -3.39517  SlogP: 3.1389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0869184  Sterimol/B1: 2.24357  Sterimol/B2: 2.47076  Sterimol/B3: 4.626
  Sterimol/B4: 6.58182  Sterimol/L: 14.2401 
 
 Surface and Volume Properties
  Accessible surface: 482.734  Positive charged surface: 283.205  Negative charged surface: 199.528  Volume: 252.875
  Hydrophobic surface: 374.076  Hydrophilic surface: 108.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02746151
PUBCHEM-ZINC00968520