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PUBCHEM-ZINC03606179

 MMsINC code: MMs03020295
Type: Ionized
Formula: C16H33N2O2+
SMILES:   OC(C([NH3+])CC1CCCCC1)CC(CC(C)C)C(=O)N
InChI:   InChI=1/C16H32N2O2/c1-11(2)8-13(16(18)20)10-15(19)14(17)9-12-6-4-3-5-7-12/h11-15,19H,3-10,17H2,1-2H3,(H2,18,20)/p+1/t13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=10.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.452 g/mol  logS: -4.16769  SlogP: 1.4659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700083  Sterimol/B1: 2.61151  Sterimol/B2: 3.36508  Sterimol/B3: 4.51305
  Sterimol/B4: 5.29986  Sterimol/L: 17.4908 
 
 Surface and Volume Properties
  Accessible surface: 569.84  Positive charged surface: 464.742  Negative charged surface: 105.097  Volume: 315.125
  Hydrophobic surface: 404.241  Hydrophilic surface: 165.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03020294
PUBCHEM-ZINC03606179