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SPECS-ZINC04154695

 MMsINC code: MMs03937759
Type: Neutral
Formula: C13H17NO2
SMILES:   O=C1N(C(C)(C)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C13H17NO2/c1-13(2,3)14-11(15)9-7-4-5-8(6-7)10(9)12(14)16/h4-5,7-10H,6H2,1-3H3/t7-,8+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=120.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.51954  SlogP: 1.592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195592  Sterimol/B1: 2.4935  Sterimol/B2: 3.35497  Sterimol/B3: 4.67571
  Sterimol/B4: 4.8788  Sterimol/L: 11.536 
 
 Surface and Volume Properties
  Accessible surface: 412.104  Positive charged surface: 273.365  Negative charged surface: 138.739  Volume: 218.5
  Hydrophobic surface: 280.927  Hydrophilic surface: 131.177
 
 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.