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PUBCHEM-ZINC02836370

 MMsINC code: MMs02934120
Type: Ionized
Formula: C23H18ClN2O5-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.859 g/mol  logS: -6.52629  SlogP: 3.28172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693198  Sterimol/B1: 2.32503  Sterimol/B2: 2.55609  Sterimol/B3: 3.13084
  Sterimol/B4: 8.8391  Sterimol/L: 23.1446 
 
 Surface and Volume Properties
  Accessible surface: 712.951  Positive charged surface: 347.571  Negative charged surface: 365.381  Volume: 396.5
  Hydrophobic surface: 567.266  Hydrophilic surface: 145.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02934119
PUBCHEM-ZINC02836370