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NCID-ZINC01669892

 MMsINC code: MMs02305997
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(C(=O)c1ccccc1)C(C([NH2+]CCC(C)C)C)C
InChI:   InChI=1/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -3.723  SlogP: 2.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106683  Sterimol/B1: 2.77801  Sterimol/B2: 4.11417  Sterimol/B3: 4.99818
  Sterimol/B4: 6.2518  Sterimol/L: 16.0236 
 
 Surface and Volume Properties
  Accessible surface: 564.197  Positive charged surface: 378.935  Negative charged surface: 185.262  Volume: 294.625
  Hydrophobic surface: 453.982  Hydrophilic surface: 110.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02305996
NCID-ZINC01669892