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APOLLO-ZINC02049889

 MMsINC code: MMs00050188
Type: Neutral
Formula: C11H14NO2+
SMILES:   O(CC(O)C[n+]1ccccc1)CC#C
InChI:   InChI=1/C11H14NO2/c1-2-8-14-10-11(13)9-12-6-4-3-5-7-12/h1,3-7,11,13H,8-10H2/q+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=55.7078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.238 g/mol  logS: -0.85511  SlogP: 0.251208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087765  Sterimol/B1: 2.24903  Sterimol/B2: 3.42329  Sterimol/B3: 3.98334
  Sterimol/B4: 4.90598  Sterimol/L: 14.9566 
 
 Surface and Volume Properties
  Accessible surface: 448.614  Positive charged surface: 281.519  Negative charged surface: 167.094  Volume: 203.125
  Hydrophobic surface: 340.023  Hydrophilic surface: 108.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.