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PUBCHEM-ZINC03872157

 MMsINC code: MMs03081027
Type: Ionized
Formula: C22H19ClN3O4-
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NC(Cc1ccccc1)C(=O)N1CC(C1)C(=O)[O-]
InChI:   InChI=1/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.864 g/mol  logS: -4.76568  SlogP: 1.37067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700568  Sterimol/B1: 2.42629  Sterimol/B2: 3.61843  Sterimol/B3: 3.64664
  Sterimol/B4: 9.89285  Sterimol/L: 19.5324 
 
 Surface and Volume Properties
  Accessible surface: 686.9  Positive charged surface: 262.481  Negative charged surface: 337.603  Volume: 385.25
  Hydrophobic surface: 510.319  Hydrophilic surface: 176.581
 
 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:


MMs03081026
PUBCHEM-ZINC03872157