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PUBCHEM-ZINC05939954

 MMsINC code: MMs03453737
Type: Neutral
Formula: C16H15NO2
SMILES:   OC(=O)CCCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.301 g/mol  logS: -3.495  SlogP: 3.9257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735577  Sterimol/B1: 2.9324  Sterimol/B2: 3.38568  Sterimol/B3: 3.46535
  Sterimol/B4: 9.00041  Sterimol/L: 13.3535 
 
 Surface and Volume Properties
  Accessible surface: 487.669  Positive charged surface: 270.148  Negative charged surface: 206.664  Volume: 250.125
  Hydrophobic surface: 388.264  Hydrophilic surface: 99.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03453738
PUBCHEM-ZINC05939954