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NCID-ZINC01698666

 MMsINC code: MMs02328976
Type: Neutral
Formula: C12H15NO2
SMILES:   O=C1N(CC=C)C(=O)C2C1CC(=CC2)C
InChI:   InChI=1/C12H15NO2/c1-3-6-13-11(14)9-5-4-8(2)7-10(9)12(13)15/h3-4,9-10H,1,5-7H2,2H3/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=8.95342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -0.95136  SlogP: 1.5137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823035  Sterimol/B1: 2.93685  Sterimol/B2: 3.34346  Sterimol/B3: 3.59024
  Sterimol/B4: 4.85002  Sterimol/L: 13.3028 
 
 Surface and Volume Properties
  Accessible surface: 420.013  Positive charged surface: 266.862  Negative charged surface: 153.151  Volume: 207
  Hydrophobic surface: 279.292  Hydrophilic surface: 140.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.