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FDA-ZINC00057401

 MMsINC code: MMs01725085
Type: Ionized
Formula: C16H26NO3+
SMILES:   O(C(=O)C)c1cc(C(C)C)c(OCC[NH+](C)C)cc1C
InChI:   InChI=1/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -3.01366  SlogP: 1.56702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140499  Sterimol/B1: 2.36207  Sterimol/B2: 3.35749  Sterimol/B3: 4.76135
  Sterimol/B4: 8.08505  Sterimol/L: 15.0776 
 
 Surface and Volume Properties
  Accessible surface: 551.101  Positive charged surface: 417.883  Negative charged surface: 133.218  Volume: 301.75
  Hydrophobic surface: 434.563  Hydrophilic surface: 116.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01725084
FDA-ZINC00057401