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PUBCHEM-ZINC01010636

 MMsINC code: MMs02756313
Type: Neutral
Formula: C22H15NO4
SMILES:   O=C1N(c2cccc(C(O)=O)c2C)C(=O)c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C22H15NO4/c1-13-14(22(26)27)11-6-12-19(13)23-20(24)17-9-4-2-7-15(17)16-8-3-5-10-18(16)21(23)25/h2-12H,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.365 g/mol  logS: -6.31484  SlogP: 4.16082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127495  Sterimol/B1: 2.38778  Sterimol/B2: 6.07801  Sterimol/B3: 6.10497
  Sterimol/B4: 6.50069  Sterimol/L: 14.73 
 
 Surface and Volume Properties
  Accessible surface: 552.105  Positive charged surface: 289.943  Negative charged surface: 252.806  Volume: 326
  Hydrophobic surface: 433.465  Hydrophilic surface: 118.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02756314
PUBCHEM-ZINC01010636