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OTAVA-ZINC05554103

 MMsINC code: MMs02601715
Type: Neutral
Formula: C17H15NO2
SMILES:   O1c2cc(ccc2/C(=N\O)/C=C1c1ccc(cc1)C)C
InChI:   InChI=1/C17H15NO2/c1-11-3-6-13(7-4-11)16-10-15(18-19)14-8-5-12(2)9-17(14)20-16/h3-10,19H,1-2H3/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -5.31155  SlogP: 3.91524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00962934  Sterimol/B1: 2.49752  Sterimol/B2: 2.51759  Sterimol/B3: 3.61444
  Sterimol/B4: 7.61164  Sterimol/L: 15.5196 
 
 Surface and Volume Properties
  Accessible surface: 514.98  Positive charged surface: 295.038  Negative charged surface: 219.941  Volume: 262
  Hydrophobic surface: 435.494  Hydrophilic surface: 79.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.