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PUBCHEM-ZINC04845100

 MMsINC code: MMs03178426
Type: Ionized
Formula: C16H26NO2+
SMILES:   O1C(C[NH+](CC1C)CCOc1ccc(cc1C)C)C
InChI:   InChI=1/C16H25NO2/c1-12-5-6-16(13(2)9-12)18-8-7-17-10-14(3)19-15(4)11-17/h5-6,9,14-15H,7-8,10-11H2,1-4H3/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.88905  SlogP: 1.37434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163109  Sterimol/B1: 3.9076  Sterimol/B2: 4.21267  Sterimol/B3: 4.31512
  Sterimol/B4: 5.05285  Sterimol/L: 14.4965 
 
 Surface and Volume Properties
  Accessible surface: 531.459  Positive charged surface: 394.261  Negative charged surface: 137.199  Volume: 288.75
  Hydrophobic surface: 468.892  Hydrophilic surface: 62.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03178425
PUBCHEM-ZINC04845100