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ASINEX-ZINC00358650

 MMsINC code: MMs00123909
Type: Neutral
Formula: C17H15NO3
SMILES:   OC(=O)C1N(Cc2c(C1)cccc2)C(=O)c1ccccc1
InChI:   InChI=1/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -3.37263  SlogP: 2.60467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143152  Sterimol/B1: 3.59729  Sterimol/B2: 3.81105  Sterimol/B3: 4.12872
  Sterimol/B4: 7.10345  Sterimol/L: 13.265 
 
 Surface and Volume Properties
  Accessible surface: 494.597  Positive charged surface: 280.726  Negative charged surface: 213.871  Volume: 265.125
  Hydrophobic surface: 396.199  Hydrophilic surface: 98.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00123910
ASINEX-ZINC00358650