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PUBCHEM-ZINC06757488

 MMsINC code: MMs03853109
Type: Neutral
Formula: C16H11NO2
SMILES:   OC(=O)c1cc(ccc1)-c1cc2c(nc1)cccc2
InChI:   InChI=1/C16H11NO2/c18-16(19)13-6-3-5-11(8-13)14-9-12-4-1-2-7-15(12)17-10-14/h1-10H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.269 g/mol  logS: -4.3692  SlogP: 3.6  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.99402e-07  Sterimol/B1: 2.0984  Sterimol/B2: 2.10126  Sterimol/B3: 3.85865
  Sterimol/B4: 4.90763  Sterimol/L: 15.5716 
 
 Surface and Volume Properties
  Accessible surface: 465.318  Positive charged surface: 234.729  Negative charged surface: 213.982  Volume: 239.75
  Hydrophobic surface: 349.449  Hydrophilic surface: 115.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03853110
PUBCHEM-ZINC06757488