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PUBCHEM-ZINC00477406

 MMsINC code: MMs02688539
Type: Neutral
Formula: C18H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1)C
InChI:   InChI=1/C18H15NO2/c1-11-6-8-13(9-7-11)16-10-15(18(20)21)14-5-3-4-12(2)17(14)19-16/h3-10H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -4.97239  SlogP: 4.21684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00715993  Sterimol/B1: 2.10459  Sterimol/B2: 2.5121  Sterimol/B3: 5.04074
  Sterimol/B4: 6.75275  Sterimol/L: 15.1198 
 
 Surface and Volume Properties
  Accessible surface: 511.28  Positive charged surface: 279.054  Negative charged surface: 221.606  Volume: 273.875
  Hydrophobic surface: 406.399  Hydrophilic surface: 104.881
 
 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


MMs02688540
PUBCHEM-ZINC00477406