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CHEMDIV-ZINC03622245

 MMsINC code: MMs00911612
Type: Ionized
Formula: C22H21N2O6-
SMILES:   O(C)c1cccc(C2NC(C3C2C(=O)N(Cc2ccccc2)C3=O)(C(=O)[O-])C)c1O
InChI:   InChI=1/C22H22N2O6/c1-22(21(28)29)16-15(17(23-22)13-9-6-10-14(30-2)18(13)25)19(26)24(20(16)27)11-12-7-4-3-5-8-12/h3-10,15-17,23,25H,11H2,1-2H3,(H,28,29)/p-1/t15-,16-,17+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.418 g/mol  logS: -3.42974  SlogP: 0.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120149  Sterimol/B1: 2.7139  Sterimol/B2: 4.7419  Sterimol/B3: 5.51967
  Sterimol/B4: 6.84243  Sterimol/L: 15.846 
 
 Surface and Volume Properties
  Accessible surface: 618.808  Positive charged surface: 377.169  Negative charged surface: 241.638  Volume: 372.5
  Hydrophobic surface: 440.71  Hydrophilic surface: 178.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00911611
CHEMDIV-ZINC03622245