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NCID-ZINC02034888

 MMsINC code: MMs02378743
Type: Ionized
Formula: C16H24NO2+
SMILES:   O(C(=O)c1ccccc1)CCC[NH+]1CCCCC1C
InChI:   InChI=1/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.92324  SlogP: 1.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390169  Sterimol/B1: 2.28409  Sterimol/B2: 2.44411  Sterimol/B3: 4.35554
  Sterimol/B4: 6.51012  Sterimol/L: 16.9672 
 
 Surface and Volume Properties
  Accessible surface: 542.835  Positive charged surface: 391.563  Negative charged surface: 151.272  Volume: 284.375
  Hydrophobic surface: 473.179  Hydrophilic surface: 69.656
 
 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:


MMs02378742
NCID-ZINC02034888