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IBS-ZINC01867547

 MMsINC code: MMs01779196
Type: Neutral
Formula: C21H16N2O4
SMILES:   O1C=C(C2NC(Cc3c2[nH]c2c3cccc2)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C21H16N2O4/c24-20-12-6-2-4-8-17(12)27-10-14(20)19-18-13(9-16(23-19)21(25)26)11-5-1-3-7-15(11)22-18/h1-8,10,16,19,22-23H,9H2,(H,25,26)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.369 g/mol  logS: -4.64875  SlogP: 3.06257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124736  Sterimol/B1: 3.29268  Sterimol/B2: 3.36879  Sterimol/B3: 4.71573
  Sterimol/B4: 7.96687  Sterimol/L: 15.1871 
 
 Surface and Volume Properties
  Accessible surface: 569.807  Positive charged surface: 308.905  Negative charged surface: 256.468  Volume: 323.125
  Hydrophobic surface: 438.991  Hydrophilic surface: 130.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.