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ASINEX-ZINC03040230

 MMsINC code: MMs00284070
Type: Neutral
Formula: C17H19N2O4+
SMILES:   O(CCC[n+]1cc(ccc1)C(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H18N2O4/c1-13(20)18-15-5-7-16(8-6-15)23-11-3-10-19-9-2-4-14(12-19)17(21)22/h2,4-9,12H,3,10-11H2,1H3,(H-,18,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.349 g/mol  logS: -2.2217  SlogP: 2.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343993  Sterimol/B1: 3.16309  Sterimol/B2: 3.90952  Sterimol/B3: 4.14618
  Sterimol/B4: 4.68445  Sterimol/L: 20.1834 
 
 Surface and Volume Properties
  Accessible surface: 595.01  Positive charged surface: 393.121  Negative charged surface: 201.889  Volume: 304
  Hydrophobic surface: 408.98  Hydrophilic surface: 186.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00284071
ASINEX-ZINC03040230