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PUBCHEM-ZINC03705436

 MMsINC code: MMs03051230
Type: Ionized
Formula: C12H20NO+
SMILES:   O(CC)c1ccc(cc1C([NH3+])C)CC
InChI:   InChI=1/C12H19NO/c1-4-10-6-7-12(14-5-2)11(8-10)9(3)13/h6-9H,4-5,13H2,1-3H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -2.71935  SlogP: 2.04607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767196  Sterimol/B1: 2.20977  Sterimol/B2: 3.58612  Sterimol/B3: 3.70804
  Sterimol/B4: 6.1796  Sterimol/L: 13.3083 
 
 Surface and Volume Properties
  Accessible surface: 448.482  Positive charged surface: 337.092  Negative charged surface: 111.39  Volume: 221.5
  Hydrophobic surface: 335.693  Hydrophilic surface: 112.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03051229
PUBCHEM-ZINC03705436