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PUBCHEM-ZINC05962766

 MMsINC code: MMs03463038
Type: Neutral
Formula: C12H24N2O2
SMILES:   O=C(NC(CC(C)C)C=O)C(N)CC(C)C
InChI:   InChI=1/C12H24N2O2/c1-8(2)5-10(7-15)14-12(16)11(13)6-9(3)4/h7-11H,5-6,13H2,1-4H3,(H,14,16)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=50.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -2.60586  SlogP: 1.0896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145707  Sterimol/B1: 2.29533  Sterimol/B2: 2.76758  Sterimol/B3: 5.0256
  Sterimol/B4: 6.35054  Sterimol/L: 13.8829 
 
 Surface and Volume Properties
  Accessible surface: 491.964  Positive charged surface: 353.816  Negative charged surface: 138.148  Volume: 247.25
  Hydrophobic surface: 284.51  Hydrophilic surface: 207.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03463039
PUBCHEM-ZINC05962766