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PUBCHEM-ZINC06240699

 MMsINC code: MMs03632114
Type: Neutral
Formula: C13H19NO2
SMILES:   OC=1CC(CC(=O)C=1C(NCC=C)=C)(C)C
InChI:   InChI=1/C13H19NO2/c1-5-6-14-9(2)12-10(15)7-13(3,4)8-11(12)16/h5,14-15H,1-2,6-8H2,3-4H3

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Potential Energy
Epot(MMFF94)=57.2894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.08122  SlogP: 2.4769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117528  Sterimol/B1: 3.26495  Sterimol/B2: 3.35796  Sterimol/B3: 4.16644
  Sterimol/B4: 5.0896  Sterimol/L: 13.5303 
 
 Surface and Volume Properties
  Accessible surface: 457.5  Positive charged surface: 283.479  Negative charged surface: 174.021  Volume: 232.625
  Hydrophobic surface: 266.616  Hydrophilic surface: 190.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.