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IFLAB-ZINC04333107

 MMsINC code: MMs02042729
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1cc(ccc1)C
InChI:   InChI=1/C17H27NO2/c1-13-6-4-9-17(10-13)20-12-16(19)11-18-14(2)7-5-8-15(18)3/h4,6,9-10,14-16,19H,5,7-8,11-12H2,1-3H3/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)=60.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.98871  SlogP: 1.58052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100281  Sterimol/B1: 2.19572  Sterimol/B2: 4.28986  Sterimol/B3: 5.29663
  Sterimol/B4: 5.86201  Sterimol/L: 16.6243 
 
 Surface and Volume Properties
  Accessible surface: 556.823  Positive charged surface: 408.274  Negative charged surface: 148.55  Volume: 305.625
  Hydrophobic surface: 483.123  Hydrophilic surface: 73.7
 
 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:


MMs02042728
IFLAB-ZINC04333107