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OAKWOOD-ZINC04266963

 MMsINC code: MMs02550571
Type: Neutral
Formula: C13H15NO2
SMILES:   O1C(=NC(CC(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C13H15NO2/c1-9(2)8-11-13(15)16-12(14-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=42.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -4.27716  SlogP: 2.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717348  Sterimol/B1: 2.26916  Sterimol/B2: 3.85649  Sterimol/B3: 4.78253
  Sterimol/B4: 5.6008  Sterimol/L: 13.439 
 
 Surface and Volume Properties
  Accessible surface: 451.738  Positive charged surface: 272.637  Negative charged surface: 179.102  Volume: 219.875
  Hydrophobic surface: 333.286  Hydrophilic surface: 118.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.