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ASINEX-ZINC00297639

 MMsINC code: MMs00112613
Type: Neutral
Formula: C17H19N2O5+
SMILES:   O(CC(O)C[n+]1cc(ccc1)C(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H18N2O5/c1-12(20)18-14-4-6-16(7-5-14)24-11-15(21)10-19-8-2-3-13(9-19)17(22)23/h2-9,15,21H,10-11H2,1H3,(H-,18,20,22,23)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.348 g/mol  logS: -1.81739  SlogP: 1.337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349855  Sterimol/B1: 3.27301  Sterimol/B2: 3.85923  Sterimol/B3: 4.0881
  Sterimol/B4: 4.6031  Sterimol/L: 20.2997 
 
 Surface and Volume Properties
  Accessible surface: 601.004  Positive charged surface: 390.547  Negative charged surface: 210.457  Volume: 307.25
  Hydrophobic surface: 383.29  Hydrophilic surface: 217.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00112614
ASINEX-ZINC00297639