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CHEMBLOCK-ZINC00269461

 MMsINC code: MMs00503854
Type: Neutral
Formula: C13H19NO2
SMILES:   O1C(C)(C)C(OC1c1cc(N)ccc1)(C)C
InChI:   InChI=1/C13H19NO2/c1-12(2)13(3,4)16-11(15-12)9-6-5-7-10(14)8-9/h5-8,11H,14H2,1-4H3

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Potential Energy
Epot(MMFF94)=77.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.70301  SlogP: 2.9669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126982  Sterimol/B1: 2.49105  Sterimol/B2: 2.92391  Sterimol/B3: 4.53622
  Sterimol/B4: 6.133  Sterimol/L: 12.5192 
 
 Surface and Volume Properties
  Accessible surface: 439.501  Positive charged surface: 288.187  Negative charged surface: 151.314  Volume: 229.125
  Hydrophobic surface: 299.556  Hydrophilic surface: 139.945
 
 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: no related molecules available.