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NCID-ZINC01664780

 MMsINC code: MMs02300966
Type: Ionized
Formula: C24H20O6-2
SMILES:   Oc1ccc(cc1)CC(C(=O)[O-])c1ccc(cc1)C(Cc1ccc(O)cc1)C(=O)[O-]
InChI:   InChI=1/C24H22O6/c25-19-9-1-15(2-10-19)13-21(23(27)28)17-5-7-18(8-6-17)22(24(29)30)14-16-3-11-20(26)12-4-16/h1-12,21-22,25-26H,13-14H2,(H,27,28)(H,29,30)/p-2/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.418 g/mol  logS: -4.65148  SlogP: 1.25014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400929  Sterimol/B1: 2.15575  Sterimol/B2: 4.31053  Sterimol/B3: 4.82236
  Sterimol/B4: 5.05716  Sterimol/L: 21.3027 
 
 Surface and Volume Properties
  Accessible surface: 675.991  Positive charged surface: 336.475  Negative charged surface: 339.515  Volume: 380.375
  Hydrophobic surface: 443.426  Hydrophilic surface: 232.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02300965
NCID-ZINC01664780