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FDA-ZINC00006016

 MMsINC code: MMs01724994
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(C)c1ccc(cc1)C(C[NH+](C)C)C1(O)CCCCC1
InChI:   InChI=1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.48695  SlogP: 1.6185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166421  Sterimol/B1: 2.11351  Sterimol/B2: 2.40246  Sterimol/B3: 5.16824
  Sterimol/B4: 8.83562  Sterimol/L: 14.3391 
 
 Surface and Volume Properties
  Accessible surface: 542.246  Positive charged surface: 460.804  Negative charged surface: 81.4416  Volume: 306.25
  Hydrophobic surface: 469.121  Hydrophilic surface: 73.125
 
 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:


MMs01724993
FDA-ZINC00006016