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PUBCHEM-ZINC05757148

 MMsINC code: MMs03372368
Type: Ionized
Formula: C22H15ClN3O3-
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2ncnc3c2ccc(c3)C(=O)[O-])cc1
InChI:   InChI=1/C22H16ClN3O3/c23-16-4-1-14(2-5-16)12-29-18-8-6-17(7-9-18)26-21-19-10-3-15(22(27)28)11-20(19)24-13-25-21/h1-11,13H,12H2,(H,27,28)(H,24,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.833 g/mol  logS: -6.84842  SlogP: 4.2357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289697  Sterimol/B1: 2.74279  Sterimol/B2: 3.08931  Sterimol/B3: 4.42383
  Sterimol/B4: 6.52217  Sterimol/L: 22.9875 
 
 Surface and Volume Properties
  Accessible surface: 678.291  Positive charged surface: 328.904  Negative charged surface: 343.821  Volume: 366
  Hydrophobic surface: 505.925  Hydrophilic surface: 172.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03372367
PUBCHEM-ZINC05757148