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PUBCHEM-ZINC02002619

 MMsINC code: MMs02844419
Type: Ionized
Formula: C15H23N2O3+
SMILES:   O(C)c1cc(NC(OCC[NH+]2CCCCC2)=O)ccc1
InChI:   InChI=1/C15H22N2O3/c1-19-14-7-5-6-13(12-14)16-15(18)20-11-10-17-8-3-2-4-9-17/h5-7,12H,2-4,8-11H2,1H3,(H,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -2.34182  SlogP: 1.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715612  Sterimol/B1: 3.33457  Sterimol/B2: 3.70094  Sterimol/B3: 4.58979
  Sterimol/B4: 5.23131  Sterimol/L: 16.5538 
 
 Surface and Volume Properties
  Accessible surface: 560.974  Positive charged surface: 440.188  Negative charged surface: 120.785  Volume: 285.25
  Hydrophobic surface: 478.996  Hydrophilic surface: 81.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02844418
PUBCHEM-ZINC02002619