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IFLAB-ZINC04276566

 MMsINC code: MMs02035004
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1CC(CC(C1)C)C)c1cc(ccc1)C
InChI:   InChI=1/C17H27NO2/c1-13-5-4-6-17(8-13)20-12-16(19)11-18-9-14(2)7-15(3)10-18/h4-6,8,14-16,19H,7,9-12H2,1-3H3/p+1/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.73783  SlogP: 1.29552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440658  Sterimol/B1: 2.88044  Sterimol/B2: 3.0766  Sterimol/B3: 4.18955
  Sterimol/B4: 5.95039  Sterimol/L: 17.4842 
 
 Surface and Volume Properties
  Accessible surface: 575.086  Positive charged surface: 432.871  Negative charged surface: 142.215  Volume: 308
  Hydrophobic surface: 494.677  Hydrophilic surface: 80.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02035003
IFLAB-ZINC04276566