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PUBCHEM-ZINC02836370

 MMsINC code: MMs02934119
Type: Neutral
Formula: C23H19ClN2O5
SMILES:   Clc1ccccc1OCC(=O)Nc1ccc(cc1C)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C23H19ClN2O5/c1-14-12-15(22(28)26-19-8-4-2-6-16(19)23(29)30)10-11-18(14)25-21(27)13-31-20-9-5-3-7-17(20)24/h2-12H,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.867 g/mol  logS: -6.26584  SlogP: 4.61642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00845463  Sterimol/B1: 2.11549  Sterimol/B2: 2.21356  Sterimol/B3: 3.35897
  Sterimol/B4: 9.5757  Sterimol/L: 22.4118 
 
 Surface and Volume Properties
  Accessible surface: 713.284  Positive charged surface: 381.06  Negative charged surface: 332.225  Volume: 389.375
  Hydrophobic surface: 557.242  Hydrophilic surface: 156.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02934120
PUBCHEM-ZINC02836370