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NCID-ZINC01631030

 MMsINC code: MMs02276078
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)=108.567 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: 0.0641218  Sterimol/B1: 2.86209  Sterimol/B2: 3.49586  Sterimol/B3: 3.98879
  Sterimol/B4: 12.1482  Sterimol/L: 17.5418 
 
 Surface and Volume Properties
  Accessible surface: 721.152  Positive charged surface: 354.892  Negative charged surface: 366.26  Volume: 409.375
  Hydrophobic surface: 571.211  Hydrophilic surface: 149.941
 
 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:


MMs02276077
NCID-ZINC01631030