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NCID-ZINC04424205

 MMsINC code: MMs02386699
Type: Neutral
Formula: C22H18O12
SMILES:   Oc1cc(ccc1O)\C=C\C(OC(C(OC(=O)\C=C\c1cc(O)c(O)cc1)C(O)=O)C(O
)=O)=O
InChI:   InChI=1/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.374 g/mol  logS: -3.4982  SlogP: 1.2284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419852  Sterimol/B1: 3.75092  Sterimol/B2: 4.37966  Sterimol/B3: 4.83618
  Sterimol/B4: 7.04034  Sterimol/L: 22.4384 
 
 Surface and Volume Properties
  Accessible surface: 761.066  Positive charged surface: 398.538  Negative charged surface: 362.528  Volume: 395.875
  Hydrophobic surface: 347.677  Hydrophilic surface: 413.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02386700
NCID-ZINC04424205