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ENAMINE-ZINC04167140

 MMsINC code: MMs01532343
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1CCCCC1C)c1cc(ccc1C)C
InChI:   InChI=1/C17H27NO2/c1-13-7-8-14(2)17(10-13)20-12-16(19)11-18-9-5-4-6-15(18)3/h7-8,10,15-16,19H,4-6,9,11-12H2,1-3H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.82197  SlogP: 1.50044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655607  Sterimol/B1: 2.28799  Sterimol/B2: 3.4348  Sterimol/B3: 4.19257
  Sterimol/B4: 7.44492  Sterimol/L: 16.415 
 
 Surface and Volume Properties
  Accessible surface: 564.53  Positive charged surface: 423.744  Negative charged surface: 140.786  Volume: 304.875
  Hydrophobic surface: 515.937  Hydrophilic surface: 48.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01532342
ENAMINE-ZINC04167140