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PUBCHEM-ZINC02034423

 MMsINC code: MMs02860604
Type: Neutral
Formula: C13H17NO2
SMILES:   OCC(NC(=O)\C=C\c1ccccc1)(C)C
InChI:   InChI=1/C13H17NO2/c1-13(2,10-15)14-12(16)9-8-11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3,(H,14,16)/b9-8+

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Potential Energy
Epot(MMFF94)=55.8208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.48871  SlogP: 1.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416144  Sterimol/B1: 2.3754  Sterimol/B2: 2.92192  Sterimol/B3: 4.87383
  Sterimol/B4: 4.89941  Sterimol/L: 15.5927 
 
 Surface and Volume Properties
  Accessible surface: 463.326  Positive charged surface: 286.823  Negative charged surface: 176.503  Volume: 230
  Hydrophobic surface: 353.103  Hydrophilic surface: 110.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.