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ASINEX-ZINC04976733

 MMsINC code: MMs00420344
Type: Ionized
Formula: C21H14ClN2O5-
SMILES:   Clc1ccccc1C(=O)N\C(=C/c1occc1)\C(=O)Nc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C21H15ClN2O5/c22-17-9-2-1-8-16(17)19(25)24-18(12-15-7-4-10-29-15)20(26)23-14-6-3-5-13(11-14)21(27)28/h1-12H,(H,23,26)(H,24,25)(H,27,28)/p-1/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.805 g/mol  logS: -6.58242  SlogP: 2.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11263  Sterimol/B1: 3.43755  Sterimol/B2: 5.26109  Sterimol/B3: 5.58505
  Sterimol/B4: 7.52436  Sterimol/L: 16.6779 
 
 Surface and Volume Properties
  Accessible surface: 662.56  Positive charged surface: 281.964  Negative charged surface: 380.596  Volume: 360.5
  Hydrophobic surface: 514.602  Hydrophilic surface: 147.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00420343
ASINEX-ZINC04976733