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ASINEX-ZINC01786728

 MMsINC code: MMs00257459
Type: Ionized
Formula: C19H15Cl2N2O4-
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C19H16Cl2N2O4/c20-12-5-6-17(14(21)8-12)27-10-18(24)23-16(19(25)26)7-11-9-22-15-4-2-1-3-13(11)15/h1-6,8-9,16,22H,7,10H2,(H,23,24)(H,25,26)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.245 g/mol  logS: -5.45197  SlogP: 2.33087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013272  Sterimol/B1: 2.66114  Sterimol/B2: 3.17266  Sterimol/B3: 4.9199
  Sterimol/B4: 5.84617  Sterimol/L: 20.7366 
 
 Surface and Volume Properties
  Accessible surface: 637.804  Positive charged surface: 288.863  Negative charged surface: 345.223  Volume: 348.125
  Hydrophobic surface: 488.558  Hydrophilic surface: 149.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00257458
ASINEX-ZINC01786728