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PUBCHEM-ZINC04616423

 MMsINC code: MMs03142014
Type: Neutral
Formula: C21H15ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C21H15ClN2O4/c22-15-10-8-13(9-11-15)19(25)24-18-7-2-1-6-17(18)20(26)23-16-5-3-4-14(12-16)21(27)28/h1-12H,(H,23,26)(H,24,25)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.461 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: 0.0253881  Sterimol/B1: 2.50087  Sterimol/B2: 2.58215  Sterimol/B3: 3.08373
  Sterimol/B4: 12.0655  Sterimol/L: 15.3738 
 
 Surface and Volume Properties
  Accessible surface: 629.717  Positive charged surface: 308.143  Negative charged surface: 321.574  Volume: 349.75
  Hydrophobic surface: 480.24  Hydrophilic surface: 149.477
 
 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


MMs03142015
PUBCHEM-ZINC04616423