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PUBCHEM-ZINC05972844

 MMsINC code: MMs03468371
Type: Ionized
Formula: C12H18NO2+
SMILES:   Oc1ccc(cc1)CC([NH3+])C(=O)CCC
InChI:   InChI=1/C12H17NO2/c1-2-3-12(15)11(13)8-9-4-6-10(14)7-5-9/h4-7,11,14H,2-3,8,13H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -1.78063  SlogP: 0.91437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.069473  Sterimol/B1: 2.79308  Sterimol/B2: 2.9015  Sterimol/B3: 3.55802
  Sterimol/B4: 4.93054  Sterimol/L: 15.3935 
 
 Surface and Volume Properties
  Accessible surface: 451.524  Positive charged surface: 314.885  Negative charged surface: 136.639  Volume: 219.875
  Hydrophobic surface: 301.027  Hydrophilic surface: 150.497
 
 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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Parent related molecule:


MMs03468370
PUBCHEM-ZINC05972844