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PUBCHEM-ZINC05962766

 MMsINC code: MMs03463039
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O=C(NC(CC(C)C)C=O)C([NH3+])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)/p+1/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=32.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -2.58147  SlogP: 0.3728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115995  Sterimol/B1: 2.47318  Sterimol/B2: 3.11623  Sterimol/B3: 4.77197
  Sterimol/B4: 6.0554  Sterimol/L: 14.1354 
 
 Surface and Volume Properties
  Accessible surface: 500.799  Positive charged surface: 378.719  Negative charged surface: 122.08  Volume: 254.5
  Hydrophobic surface: 297.988  Hydrophilic surface: 202.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03463038
PUBCHEM-ZINC05962766