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AURORAFEINCHEMIE-ZINC00291519

 MMsINC code: MMs00446421
Type: Neutral
Formula: C17H13NO2
SMILES:   OC(=O)c1c2c(nc(C)c1-c1ccccc1)cccc2
InChI:   InChI=1/C17H13NO2/c1-11-15(12-7-3-2-4-8-12)16(17(19)20)13-9-5-6-10-14(13)18-11/h2-10H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -4.68259  SlogP: 3.90842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750746  Sterimol/B1: 2.41952  Sterimol/B2: 2.79038  Sterimol/B3: 3.76248
  Sterimol/B4: 7.8805  Sterimol/L: 14.235 
 
 Surface and Volume Properties
  Accessible surface: 477.601  Positive charged surface: 261.687  Negative charged surface: 208.909  Volume: 253.375
  Hydrophobic surface: 385.715  Hydrophilic surface: 91.886
 
 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


MMs00446422
AURORAFEINCHEMIE-ZINC00291519