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ASINEX-ZINC00193249

 MMsINC code: MMs00089260
Type: Ionized
Formula: C21H16NO4-
SMILES:   O=C1N(CC)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)[O-]
InChI:   InChI=1/C21H17NO4/c1-2-22-18(23)16-15-11-7-3-5-9-13(11)21(20(25)26,17(16)19(22)24)14-10-6-4-8-12(14)15/h3-10,15-17H,2H2,1H3,(H,25,26)/p-1/t15-,16-,17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.362 g/mol  logS: -3.81695  SlogP: 0.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33332  Sterimol/B1: 4.30768  Sterimol/B2: 5.06359  Sterimol/B3: 5.43278
  Sterimol/B4: 5.7742  Sterimol/L: 12.8847 
 
 Surface and Volume Properties
  Accessible surface: 542.803  Positive charged surface: 286.337  Negative charged surface: 256.466  Volume: 315.5
  Hydrophobic surface: 403.702  Hydrophilic surface: 139.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00089259
ASINEX-ZINC00193249