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CHEMDIV-ZINC06720457

 MMsINC code: MMs00999749
Type: Ionized
Formula: C17H24NO2+
SMILES:   Oc1ccccc1C([NH+]1CCCCC1)C#CC(O)(C)C
InChI:   InChI=1/C17H23NO2/c1-17(2,20)11-10-15(18-12-6-3-7-13-18)14-8-4-5-9-16(14)19/h4-5,8-9,15,19-20H,3,6-7,12-13H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -3.00426  SlogP: 1.37191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173082  Sterimol/B1: 3.54285  Sterimol/B2: 4.57899  Sterimol/B3: 6.08914
  Sterimol/B4: 6.42502  Sterimol/L: 12.9409 
 
 Surface and Volume Properties
  Accessible surface: 550.493  Positive charged surface: 395.166  Negative charged surface: 155.327  Volume: 295.75
  Hydrophobic surface: 416.081  Hydrophilic surface: 134.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00999748
CHEMDIV-ZINC06720457