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IBS-ZINC01782180

 MMsINC code: MMs01774550
Type: Ionized
Formula: C26H22NO7-
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(=O)[O-])C(=O)Nc1ccccc1C
C
InChI:   InChI=1/C26H23NO7/c1-2-17-11-9-10-16-20(17)27-23(28)21(33-25(31)18-12-5-3-6-13-18)22(24(29)30)34-26(32)19-14-7-4-8-15-19/h3-16,21-22H,2H2,1H3,(H,27,28)(H,29,30)/p-1/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.462 g/mol  logS: -6.87109  SlogP: 2.38857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191479  Sterimol/B1: 3.69044  Sterimol/B2: 7.42276  Sterimol/B3: 7.66472
  Sterimol/B4: 7.7077  Sterimol/L: 16.4363 
 
 Surface and Volume Properties
  Accessible surface: 749.281  Positive charged surface: 370.296  Negative charged surface: 378.984  Volume: 432.125
  Hydrophobic surface: 586.765  Hydrophilic surface: 162.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01774549
IBS-ZINC01782180