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PUBCHEM-ZINC01184484

 MMsINC code: MMs02784477
Type: Neutral
Formula: C21H15ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C21H15ClN2O4/c22-16-7-1-4-13(10-16)19(25)23-17-8-2-5-14(11-17)20(26)24-18-9-3-6-15(12-18)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.814 g/mol  logS: -6.02855  SlogP: 4.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166832  Sterimol/B1: 2.097  Sterimol/B2: 2.53476  Sterimol/B3: 4.25863
  Sterimol/B4: 9.56135  Sterimol/L: 18.9972 
 
 Surface and Volume Properties
  Accessible surface: 651.293  Positive charged surface: 306.812  Negative charged surface: 344.48  Volume: 349.125
  Hydrophobic surface: 483.503  Hydrophilic surface: 167.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02784478
PUBCHEM-ZINC01184484