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PUBCHEM-ZINC02018659

 MMsINC code: MMs02854278
Type: Ionized
Formula: C16H26NO3+
SMILES:   O(CCC)c1ccc(cc1)C(OCC[NH+](CC)CC)=O
InChI:   InChI=1/C16H25NO3/c1-4-12-19-15-9-7-14(8-10-15)16(18)20-13-11-17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.87389  SlogP: 1.5569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403684  Sterimol/B1: 2.34801  Sterimol/B2: 3.05987  Sterimol/B3: 3.49642
  Sterimol/B4: 7.27633  Sterimol/L: 18.0612 
 
 Surface and Volume Properties
  Accessible surface: 573.949  Positive charged surface: 424.942  Negative charged surface: 149.007  Volume: 303.625
  Hydrophobic surface: 449.157  Hydrophilic surface: 124.792
 
 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:


MMs02854277
PUBCHEM-ZINC02018659