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PUBCHEM-ZINC04202884

 MMsINC code: MMs03099146
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O(C(C)(C)C)C(=O)NCCC1[NH2+]CCCC1
InChI:   InChI=1/C12H24N2O2/c1-12(2,3)16-11(15)14-9-7-10-6-4-5-8-13-10/h10,13H,4-9H2,1-3H3,(H,14,15)/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=-13.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.52003  SlogP: 1.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134796  Sterimol/B1: 2.40839  Sterimol/B2: 3.04781  Sterimol/B3: 4.8432
  Sterimol/B4: 6.39958  Sterimol/L: 13.3675 
 
 Surface and Volume Properties
  Accessible surface: 480.187  Positive charged surface: 402.26  Negative charged surface: 77.9265  Volume: 247.375
  Hydrophobic surface: 382.256  Hydrophilic surface: 97.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03099145
PUBCHEM-ZINC04202884