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IBS-ZINC04837007

 MMsINC code: MMs01900114
Type: Neutral
Formula: C13H17NO2
SMILES:   O=C1N(CC(C)=C)C(=O)C2C1CC(=CC2)C
InChI:   InChI=1/C13H17NO2/c1-8(2)7-14-12(15)10-5-4-9(3)6-11(10)13(14)16/h4,10-11H,1,5-7H2,2-3H3/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=9.04658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -0.96831  SlogP: 1.9038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249705  Sterimol/B1: 2.16677  Sterimol/B2: 3.63494  Sterimol/B3: 4.6225
  Sterimol/B4: 6.37764  Sterimol/L: 10.5682 
 
 Surface and Volume Properties
  Accessible surface: 424.291  Positive charged surface: 275.422  Negative charged surface: 148.869  Volume: 222.875
  Hydrophobic surface: 306.436  Hydrophilic surface: 117.855
 
 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.