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CHEMSTAR-ZINC03147034

 MMsINC code: MMs01084159
Type: Ionized
Formula: C22H10O10-4
SMILES:   O(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1cc(Oc2cc(C(=O)[O-])c(cc2)
C(=O)[O-])ccc1
InChI:   InChI=1/C22H14O10/c23-19(24)15-6-4-13(9-17(15)21(27)28)31-11-2-1-3-12(8-11)32-14-5-7-16(20(25)26)18(10-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.312 g/mol  logS: -5.8697  SlogP: -1.2748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905736  Sterimol/B1: 2.56016  Sterimol/B2: 2.68027  Sterimol/B3: 5.99848
  Sterimol/B4: 7.64837  Sterimol/L: 18.822 
 
 Surface and Volume Properties
  Accessible surface: 661.253  Positive charged surface: 237.106  Negative charged surface: 424.147  Volume: 357.375
  Hydrophobic surface: 337.303  Hydrophilic surface: 323.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 8  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:


MMs01084158
CHEMSTAR-ZINC03147034