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ENAMINE-ZINC03198560

 MMsINC code: MMs01303575
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1CCCCCC1)c1cc(ccc1C)C
InChI:   InChI=1/C17H27NO2/c1-14-7-8-15(2)17(11-14)20-13-16(19)12-18-9-5-3-4-6-10-18/h7-8,11,16,19H,3-6,9-10,12-13H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.69653  SlogP: 1.50204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459967  Sterimol/B1: 2.1842  Sterimol/B2: 3.50659  Sterimol/B3: 3.55698
  Sterimol/B4: 7.51793  Sterimol/L: 16.6031 
 
 Surface and Volume Properties
  Accessible surface: 566.833  Positive charged surface: 434.903  Negative charged surface: 131.93  Volume: 306.25
  Hydrophobic surface: 526.827  Hydrophilic surface: 40.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01303574
ENAMINE-ZINC03198560