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NCID-ZINC04783222

 MMsINC code: MMs02405689
Type: Neutral
Formula: C15H15NO
SMILES:   O\N=C(\C(C)c1ccccc1)/c1ccccc1
InChI:   InChI=1/C15H15NO/c1-12(13-8-4-2-5-9-13)15(16-17)14-10-6-3-7-11-14/h2-12,17H,1H3/b16-15+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=107.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.291 g/mol  logS: -3.53615  SlogP: 3.6686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236866  Sterimol/B1: 2.58856  Sterimol/B2: 3.37291  Sterimol/B3: 5.17869
  Sterimol/B4: 6.92807  Sterimol/L: 11.0099 
 
 Surface and Volume Properties
  Accessible surface: 445.673  Positive charged surface: 269.349  Negative charged surface: 176.324  Volume: 233.625
  Hydrophobic surface: 376.392  Hydrophilic surface: 69.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.