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PUBCHEM-ZINC05599972

 MMsINC code: MMs03320131
Type: Ionized
Formula: C17H23N2O4+
SMILES:   O(C(=O)Nc1ccccc1)C1CC2[NH+](C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C17H22N2O4/c1-19-12-8-9-13(19)15(16(20)22-2)14(10-12)23-17(21)18-11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3,(H,18,21)/p+1/t12-,13+,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -2.60493  SlogP: 0.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989426  Sterimol/B1: 2.88358  Sterimol/B2: 3.41796  Sterimol/B3: 3.86035
  Sterimol/B4: 8.39091  Sterimol/L: 15.9966 
 
 Surface and Volume Properties
  Accessible surface: 567.657  Positive charged surface: 413.333  Negative charged surface: 154.324  Volume: 309.25
  Hydrophobic surface: 478.261  Hydrophilic surface: 89.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03320130
PUBCHEM-ZINC05599972