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PUBCHEM-ZINC06756743

 MMsINC code: MMs03852547
Type: Neutral
Formula: C16H11NO2
SMILES:   OC(=O)c1ccc(cc1)-c1cc2c(nccc2)cc1
InChI:   InChI=1/C16H11NO2/c18-16(19)12-5-3-11(4-6-12)13-7-8-15-14(10-13)2-1-9-17-15/h1-10H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2007 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: 4.07641e-07  Sterimol/B1: 2.09766  Sterimol/B2: 2.10216  Sterimol/B3: 2.74607
  Sterimol/B4: 5.75484  Sterimol/L: 15.9401 
 
 Surface and Volume Properties
  Accessible surface: 461.54  Positive charged surface: 237.493  Negative charged surface: 207.439  Volume: 239
  Hydrophobic surface: 344.116  Hydrophilic surface: 117.424
 
 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


MMs03852548
PUBCHEM-ZINC06756743