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PUBCHEM-ZINC04654697

 MMsINC code: MMs03147255
Type: Ionized
Formula: C21H13O8-
SMILES:   O(C)c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(cc(O)c(C(=O)[O-])c2C
)c1
InChI:   InChI=1/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.327 g/mol  logS: -5.43118  SlogP: 1.41252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00462918  Sterimol/B1: 2.20464  Sterimol/B2: 2.36593  Sterimol/B3: 2.57203
  Sterimol/B4: 6.83261  Sterimol/L: 18.8242 
 
 Surface and Volume Properties
  Accessible surface: 562.351  Positive charged surface: 316.252  Negative charged surface: 235.829  Volume: 324.75
  Hydrophobic surface: 336.926  Hydrophilic surface: 225.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03147254
PUBCHEM-ZINC04654697