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NCID-ZINC01679239

 MMsINC code: MMs02313858
Type: Neutral
Formula: C16H13NO2
SMILES:   OC(=O)c1ccccc1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H13NO2/c18-16(19)14-7-2-1-5-11(14)9-12-10-17-15-8-4-3-6-13(12)15/h1-8,10,17H,9H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -3.44711  SlogP: 3.45687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11568  Sterimol/B1: 2.54418  Sterimol/B2: 2.77669  Sterimol/B3: 4.15003
  Sterimol/B4: 7.01551  Sterimol/L: 12.4459 
 
 Surface and Volume Properties
  Accessible surface: 455.597  Positive charged surface: 261.217  Negative charged surface: 190.371  Volume: 242.625
  Hydrophobic surface: 341.105  Hydrophilic surface: 114.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02313859
NCID-ZINC01679239