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ASINEX-ZINC03040230

 MMsINC code: MMs00284071
Type: Ionized
Formula: C17H18N2O4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -2.48215  SlogP: 1.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414278  Sterimol/B1: 3.49004  Sterimol/B2: 3.82273  Sterimol/B3: 4.07236
  Sterimol/B4: 4.57177  Sterimol/L: 20.6331 
 
 Surface and Volume Properties
  Accessible surface: 593.026  Positive charged surface: 363.984  Negative charged surface: 229.043  Volume: 303.125
  Hydrophobic surface: 414.439  Hydrophilic surface: 178.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00284070
ASINEX-ZINC03040230