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PUBCHEM-ZINC02540773

 MMsINC code: MMs02896546
Type: Ionized
Formula: C14H20NO2+
SMILES:   O(C)c1ccc(cc1)C[NH+](CC#CCO)CC
InChI:   InChI=1/C14H19NO2/c1-3-15(10-4-5-11-16)12-13-6-8-14(17-2)9-7-13/h6-9,16H,3,10-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.319 g/mol  logS: -2.33523  SlogP: 0.362108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130868  Sterimol/B1: 2.16623  Sterimol/B2: 3.03158  Sterimol/B3: 4.93618
  Sterimol/B4: 7.66211  Sterimol/L: 14.6159 
 
 Surface and Volume Properties
  Accessible surface: 516.086  Positive charged surface: 378.065  Negative charged surface: 138.021  Volume: 257
  Hydrophobic surface: 371.269  Hydrophilic surface: 144.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02896545
PUBCHEM-ZINC02540773