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CHEMBLOCK-ZINC04245078

 MMsINC code: MMs00546833
Type: Neutral
Formula: C15H13NO2
SMILES:   OC(=O)c1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C15H13NO2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15(17)18)7-8-14(12)16/h3-9H,2H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -3.71208  SlogP: 3.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349579  Sterimol/B1: 2.05398  Sterimol/B2: 2.45626  Sterimol/B3: 3.41479
  Sterimol/B4: 8.28468  Sterimol/L: 13.548 
 
 Surface and Volume Properties
  Accessible surface: 451.791  Positive charged surface: 250.092  Negative charged surface: 190.046  Volume: 234.375
  Hydrophobic surface: 333.098  Hydrophilic surface: 118.693
 
 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


MMs00546834
CHEMBLOCK-ZINC04245078