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PUBCHEM-ZINC01967438

 MMsINC code: MMs02835354
Type: Neutral
Formula: C21H19ClN2O4
SMILES:   ClC1=C(Nc2ccc(cc2)C(O)=O)C(=O)N(C1=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C21H19ClN2O4/c1-2-3-4-13-5-11-16(12-6-13)24-19(25)17(22)18(20(24)26)23-15-9-7-14(8-10-15)21(27)28/h5-12,23H,2-4H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.846 g/mol  logS: -6.99911  SlogP: 4.27197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439074  Sterimol/B1: 2.43665  Sterimol/B2: 4.5992  Sterimol/B3: 4.71242
  Sterimol/B4: 7.30003  Sterimol/L: 20.1264 
 
 Surface and Volume Properties
  Accessible surface: 665.276  Positive charged surface: 359.729  Negative charged surface: 305.547  Volume: 361.625
  Hydrophobic surface: 468.794  Hydrophilic surface: 196.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02835355
PUBCHEM-ZINC01967438