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ASINEX-ZINC04983402

 MMsINC code: MMs00421904
Type: Ionized
Formula: C16H16NO3-
SMILES:   O=C(C)c1cc(n(Cc2cc(ccc2)C(=O)[O-])c1C)C
InChI:   InChI=1/C16H17NO3/c1-10-7-15(12(3)18)11(2)17(10)9-13-5-4-6-14(8-13)16(19)20/h4-8H,9H2,1-3H3,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.308 g/mol  logS: -2.65891  SlogP: 1.98574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228753  Sterimol/B1: 2.27528  Sterimol/B2: 2.65264  Sterimol/B3: 5.9642
  Sterimol/B4: 7.1287  Sterimol/L: 13.1537 
 
 Surface and Volume Properties
  Accessible surface: 494.369  Positive charged surface: 261.547  Negative charged surface: 232.822  Volume: 269.125
  Hydrophobic surface: 353.832  Hydrophilic surface: 140.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs00421903
ASINEX-ZINC04983402