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PUBCHEM-ZINC04202981

 MMsINC code: MMs03099271
Type: Ionized
Formula: C11H23N2O2+
SMILES:   O(C(C)(C)C)C(=O)NC1CCCCC1[NH3+]
InChI:   InChI=1/C11H22N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)/p+1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.51897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.317 g/mol  logS: -1.44445  SlogP: 1.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872145  Sterimol/B1: 2.24177  Sterimol/B2: 3.84774  Sterimol/B3: 4.3332
  Sterimol/B4: 4.91809  Sterimol/L: 13.7549 
 
 Surface and Volume Properties
  Accessible surface: 458.955  Positive charged surface: 377.261  Negative charged surface: 81.6944  Volume: 227.875
  Hydrophobic surface: 331.247  Hydrophilic surface: 127.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs03099270
PUBCHEM-ZINC04202981