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PUBCHEM-ZINC05962779

 MMsINC code: MMs03463053
Type: Ionized
Formula: C14H28NO2+
SMILES:   OC(C([NH3+])CC1CCC=CC1)C(O)CC(C)C
InChI:   InChI=1/C14H27NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h3-4,10-14,16-17H,5-9,15H2,1-2H3/p+1/t11-,12-,13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.383 g/mol  logS: -2.25057  SlogP: 1.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107258  Sterimol/B1: 2.50851  Sterimol/B2: 2.86022  Sterimol/B3: 4.40456
  Sterimol/B4: 6.7402  Sterimol/L: 14.6844 
 
 Surface and Volume Properties
  Accessible surface: 513.055  Positive charged surface: 402.659  Negative charged surface: 110.396  Volume: 269.75
  Hydrophobic surface: 330.125  Hydrophilic surface: 182.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs03463052
PUBCHEM-ZINC05962779