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NCID-ZINC01870228

 MMsINC code: MMs02376029
Type: Ionized
Formula: C15H24NO2+
SMILES:   O(C(=O)C(C[NH2+]CCCC)c1ccccc1)CC
InChI:   InChI=1/C15H23NO2/c1-3-5-11-16-12-14(15(17)18-4-2)13-9-7-6-8-10-13/h6-10,14,16H,3-5,11-12H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -2.8166  SlogP: 1.6968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822174  Sterimol/B1: 3.16844  Sterimol/B2: 4.10041  Sterimol/B3: 4.32768
  Sterimol/B4: 6.42947  Sterimol/L: 16.9662 
 
 Surface and Volume Properties
  Accessible surface: 558.531  Positive charged surface: 408.599  Negative charged surface: 149.932  Volume: 278.5
  Hydrophobic surface: 465.25  Hydrophilic surface: 93.281
 
 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:


MMs02376028
NCID-ZINC01870228