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NCID-ZINC05812055

 MMsINC code: MMs02501280
Type: Ionized
Formula: C25H19O10-3
SMILES:   Oc1c(cc(cc1C)C(O)(c1cc(C(=O)[O-])c(O)c(c1)C)c1cc(C(=O)[O-])c
(O)c(c1)C)C(=O)[O-]
InChI:   InChI=1/C25H22O10/c1-10-4-13(7-16(19(10)26)22(29)30)25(35,14-5-11(2)20(27)17(8-14)23(31)32)15-6-12(3)21(28)18(9-15)24(33)34/h4-9,26-28,35H,1-3H3,(H,29,30)(H,31,32)(H,33,34)/p-3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.417 g/mol  logS: -4.77681  SlogP: -0.58514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25152  Sterimol/B1: 2.68126  Sterimol/B2: 3.65262  Sterimol/B3: 5.78525
  Sterimol/B4: 10.7157  Sterimol/L: 13.693 
 
 Surface and Volume Properties
  Accessible surface: 697.915  Positive charged surface: 338.349  Negative charged surface: 359.566  Volume: 407.5
  Hydrophobic surface: 349.556  Hydrophilic surface: 348.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 6  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02501279
NCID-ZINC05812055