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ASINEX-ZINC00227103

 MMsINC code: MMs00094499
Type: Neutral
Formula: C19H17NO3
SMILES:   O(CC)c1ccc(NC(=O)c2cc3c(cc2O)cccc3)cc1
InChI:   InChI=1/C19H17NO3/c1-2-23-16-9-7-15(8-10-16)20-19(22)17-11-13-5-3-4-6-14(13)12-18(17)21/h3-12,21H,2H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -5.24839  SlogP: 4.1964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153003  Sterimol/B1: 2.63206  Sterimol/B2: 3.18082  Sterimol/B3: 4.36922
  Sterimol/B4: 4.53634  Sterimol/L: 19.2517 
 
 Surface and Volume Properties
  Accessible surface: 570.504  Positive charged surface: 337.391  Negative charged surface: 222.034  Volume: 297.125
  Hydrophobic surface: 464.829  Hydrophilic surface: 105.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.