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PUBCHEM-ZINC03172750

 MMsINC code: MMs03004996
Type: Ionized
Formula: C24H21N2O5-
SMILES:   Oc1ccccc1\C=N\c1ccc(cc1)CC(=O)NC(C(O)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C24H22N2O5/c27-20-9-5-4-8-18(20)15-25-19-12-10-16(11-13-19)14-21(28)26-22(24(30)31)23(29)17-6-2-1-3-7-17/h1-13,15,22-23,27,29H,14H2,(H,26,28)(H,30,31)/p-1/b25-15+/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.441 g/mol  logS: -4.97692  SlogP: 1.74907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505703  Sterimol/B1: 2.34019  Sterimol/B2: 3.64153  Sterimol/B3: 4.88189
  Sterimol/B4: 6.84947  Sterimol/L: 22.1613 
 
 Surface and Volume Properties
  Accessible surface: 718.953  Positive charged surface: 381.123  Negative charged surface: 337.83  Volume: 397
  Hydrophobic surface: 547.286  Hydrophilic surface: 171.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03004995
PUBCHEM-ZINC03172750