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APOLLO-ZINC00158956

 MMsINC code: MMs00045236
Type: Neutral
Formula: C11H9NO2
SMILES:   OC(=O)c1cc(-n2cccc2)ccc1
InChI:   InChI=1/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -1.51537  SlogP: 2.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.39146e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10384  Sterimol/B3: 2.84908
  Sterimol/B4: 5.93294  Sterimol/L: 12.7206 
 
 Surface and Volume Properties
  Accessible surface: 380.728  Positive charged surface: 178.836  Negative charged surface: 201.892  Volume: 182
  Hydrophobic surface: 247.777  Hydrophilic surface: 132.951
 
 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


MMs00045237
APOLLO-ZINC00158956