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PUBCHEM-ZINC04202378

 MMsINC code: MMs03098750
Type: Neutral
Formula: C16H15NO2
SMILES:   OC(=O)C(N)C=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H15NO2/c17-15(16(18)19)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H,17H2,(H,18,19)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=75.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.301 g/mol  logS: -3.32895  SlogP: 2.34749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265048  Sterimol/B1: 2.38907  Sterimol/B2: 3.45774  Sterimol/B3: 4.17674
  Sterimol/B4: 8.63097  Sterimol/L: 11.7288 
 
 Surface and Volume Properties
  Accessible surface: 490.617  Positive charged surface: 287.706  Negative charged surface: 202.912  Volume: 252.625
  Hydrophobic surface: 345.711  Hydrophilic surface: 144.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03098751
PUBCHEM-ZINC04202378