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PUBCHEM-ZINC01439370

 MMsINC code: MMs02805801
Type: Neutral
Formula: C11H16N2O2
SMILES:   OCc1cc(ncc1)NC(=O)C(C)(C)C
InChI:   InChI=1/C11H16N2O2/c1-11(2,3)10(15)13-9-6-8(7-14)4-5-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=38.2355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -1.02378  SlogP: 1.8249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707883  Sterimol/B1: 3.38946  Sterimol/B2: 3.71622  Sterimol/B3: 3.82264
  Sterimol/B4: 4.35437  Sterimol/L: 13.3493 
 
 Surface and Volume Properties
  Accessible surface: 445.167  Positive charged surface: 315.11  Negative charged surface: 130.057  Volume: 209.75
  Hydrophobic surface: 283.704  Hydrophilic surface: 161.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.