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FDA-ZINC00002200

 MMsINC code: MMs01724944
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(C)c1cc(ccc1)C1(O)CCCCC1C[NH+](C)C
InChI:   InChI=1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.42548  SlogP: 1.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189164  Sterimol/B1: 2.1668  Sterimol/B2: 2.665  Sterimol/B3: 5.48039
  Sterimol/B4: 9.10419  Sterimol/L: 13.211 
 
 Surface and Volume Properties
  Accessible surface: 522.095  Positive charged surface: 438.533  Negative charged surface: 83.5622  Volume: 289.75
  Hydrophobic surface: 439.459  Hydrophilic surface: 82.636
 
 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:


MMs01724943
FDA-ZINC00002200