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PUBCHEM-ZINC01998724

 MMsINC code: MMs02841173
Type: Ionized
Formula: C14H24NO+
SMILES:   OC(C([NH2+]CCCCC)C)c1ccccc1
InChI:   InChI=1/C14H23NO/c1-3-4-8-11-15-12(2)14(16)13-9-6-5-7-10-13/h5-7,9-10,12,14-16H,3-4,8,11H2,1-2H3/p+1/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.352 g/mol  logS: -2.78508  SlogP: 1.9576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055636  Sterimol/B1: 2.92266  Sterimol/B2: 3.58499  Sterimol/B3: 3.8172
  Sterimol/B4: 4.17373  Sterimol/L: 17.6554 
 
 Surface and Volume Properties
  Accessible surface: 509.317  Positive charged surface: 373.865  Negative charged surface: 135.452  Volume: 258.875
  Hydrophobic surface: 418.082  Hydrophilic surface: 91.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02841172
PUBCHEM-ZINC01998724