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CHEMDIV-ZINC00258933

 MMsINC code: MMs00847048
Type: Neutral
Formula: C18H15NO2
SMILES:   OC(=O)c1ccccc1NCc1c2c(ccc1)cccc2
InChI:   InChI=1/C18H15NO2/c20-18(21)16-10-3-4-11-17(16)19-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,19H,12H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -4.79652  SlogP: 4.4165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156768  Sterimol/B1: 2.32231  Sterimol/B2: 2.62869  Sterimol/B3: 5.26443
  Sterimol/B4: 6.49739  Sterimol/L: 14.3301 
 
 Surface and Volume Properties
  Accessible surface: 510.791  Positive charged surface: 277.755  Negative charged surface: 223.656  Volume: 272.375
  Hydrophobic surface: 418.236  Hydrophilic surface: 92.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00847049
CHEMDIV-ZINC00258933