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PUBCHEM-ZINC05962686

MMsINC code: MMs03462955

Type: Ionized
Formula: C14H24NO2+
SMILES:   O(C)c1ccccc1CC(O)C[NH2+]CC(C)C
InChI:   InChI=1/C14H23NO2/c1-11(2)9-15-10-13(16)8-12-6-4-5-7-14(12)17-3/h4-7,11,13,15-16H,8-10H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -1.74105  SlogP: 0.81797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698563  Sterimol/B1: 2.08022  Sterimol/B2: 4.37376  Sterimol/B3: 5.10924
  Sterimol/B4: 5.12096  Sterimol/L: 15.7252 
 
 Surface and Volume Properties
  Accessible surface: 520.039  Positive charged surface: 395.495  Negative charged surface: 124.544  Volume: 262.25
  Hydrophobic surface: 446.798  Hydrophilic surface: 73.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03462954
PUBCHEM-ZINC05962686