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PUBCHEM-ZINC05954961

 MMsINC code: MMs03458795
Type: Ionized
Formula: C14H28NO+
SMILES:   OC1(CC([NH+](C2C1CCCC2)CC)C)CC
InChI:   InChI=1/C14H27NO/c1-4-14(16)10-11(3)15(5-2)13-9-7-6-8-12(13)14/h11-13,16H,4-10H2,1-3H3/p+1/t11-,12+,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=32.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.384 g/mol  logS: -2.14121  SlogP: 1.3833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172072  Sterimol/B1: 3.22884  Sterimol/B2: 3.34938  Sterimol/B3: 4.47173
  Sterimol/B4: 6.8592  Sterimol/L: 12.3349 
 
 Surface and Volume Properties
  Accessible surface: 451.321  Positive charged surface: 363.895  Negative charged surface: 87.4258  Volume: 258.125
  Hydrophobic surface: 357.894  Hydrophilic surface: 93.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03458794
PUBCHEM-ZINC05954961