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PUBCHEM-ZINC05850091

 MMsINC code: MMs03416263
Type: Ionized
Formula: C22H16NO2-
SMILES:   O=C([O-])c1[nH]c2c(cccc2)c1C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H17NO2/c24-22(25)21-20(17-13-7-8-14-18(17)23-21)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,23H,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.375 g/mol  logS: -5.50294  SlogP: 3.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.456203  Sterimol/B1: 2.51745  Sterimol/B2: 4.47606  Sterimol/B3: 5.31085
  Sterimol/B4: 9.5981  Sterimol/L: 12.4803 
 
 Surface and Volume Properties
  Accessible surface: 553.059  Positive charged surface: 287.046  Negative charged surface: 264.925  Volume: 324.375
  Hydrophobic surface: 458.743  Hydrophilic surface: 94.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03416262
PUBCHEM-ZINC05850091