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IBS-ZINC01782182

 MMsINC code: MMs01774551
Type: Neutral
Formula: C26H23NO7
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(O)=O)C(=O)Nc1ccccc1CC
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)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.47 g/mol  logS: -6.61064  SlogP: 3.72327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23805  Sterimol/B1: 2.31896  Sterimol/B2: 3.28644  Sterimol/B3: 7.39638
  Sterimol/B4: 10.1962  Sterimol/L: 16.7074 
 
 Surface and Volume Properties
  Accessible surface: 739.215  Positive charged surface: 397.47  Negative charged surface: 341.745  Volume: 424.875
  Hydrophobic surface: 591.556  Hydrophilic surface: 147.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01774552
IBS-ZINC01782182