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CHEMBLOCK-ZINC04103981

 MMsINC code: MMs00542253
Type: Neutral
Formula: C13H17NO2
SMILES:   O=C1N(CC(C)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C13H17NO2/c1-7(2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(14)16/h3-4,7-11H,5-6H2,1-2H3/t8-,9+,10-,11+

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Potential Energy
Epot(MMFF94)=43.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.26866  SlogP: 1.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146377  Sterimol/B1: 3.08704  Sterimol/B2: 3.92388  Sterimol/B3: 3.93404
  Sterimol/B4: 4.20415  Sterimol/L: 12.5345 
 
 Surface and Volume Properties
  Accessible surface: 411.991  Positive charged surface: 290.746  Negative charged surface: 121.245  Volume: 218.875
  Hydrophobic surface: 303.378  Hydrophilic surface: 108.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.