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IBS-ZINC01782184

 MMsINC code: MMs01774554
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.098 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: 0.0786065  Sterimol/B1: 3.2418  Sterimol/B2: 4.71203  Sterimol/B3: 5.87832
  Sterimol/B4: 8.05365  Sterimol/L: 18.4651 
 
 Surface and Volume Properties
  Accessible surface: 721.781  Positive charged surface: 395.353  Negative charged surface: 326.428  Volume: 430
  Hydrophobic surface: 567.612  Hydrophilic surface: 154.169
 
 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


MMs01774555
IBS-ZINC01782184