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CHEMDIV-ZINC02013745

 MMsINC code: MMs00869665
Type: Ionized
Formula: C12H20NO+
SMILES:   O(CCCC)c1ccc(cc1)C([NH3+])C
InChI:   InChI=1/C12H19NO/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8,10H,3-4,9,13H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -2.4472  SlogP: 2.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418142  Sterimol/B1: 3.1676  Sterimol/B2: 3.29867  Sterimol/B3: 3.55025
  Sterimol/B4: 4.34197  Sterimol/L: 15.7853 
 
 Surface and Volume Properties
  Accessible surface: 469.345  Positive charged surface: 356.427  Negative charged surface: 112.919  Volume: 220.875
  Hydrophobic surface: 358.722  Hydrophilic surface: 110.623
 
 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:


MMs00869664
CHEMDIV-ZINC02013745