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NCID-ZINC01631028

 MMsINC code: MMs02276074
Type: Ionized
Formula: C25H19O8-
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)COC(=O)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C25H20O8/c26-22(27)21(33-25(30)19-14-8-3-9-15-19)20(32-24(29)18-12-6-2-7-13-18)16-31-23(28)17-10-4-1-5-11-17/h1-15,20-21H,16H2,(H,26,27)/p-1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.419 g/mol  logS: -6.37504  SlogP: 2.0445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172591  Sterimol/B1: 3.38098  Sterimol/B2: 3.95384  Sterimol/B3: 6.6901
  Sterimol/B4: 9.73331  Sterimol/L: 17.5206 
 
 Surface and Volume Properties
  Accessible surface: 716.101  Positive charged surface: 350.156  Negative charged surface: 365.945  Volume: 409.25
  Hydrophobic surface: 564.299  Hydrophilic surface: 151.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02276073
NCID-ZINC01631028