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NCID-ZINC04098726

 MMsINC code: MMs02382743
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4366 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: 0.0417283  Sterimol/B1: 3.86476  Sterimol/B2: 4.20998  Sterimol/B3: 5.10556
  Sterimol/B4: 7.03798  Sterimol/L: 22.3729 
 
 Surface and Volume Properties
  Accessible surface: 763.568  Positive charged surface: 399.283  Negative charged surface: 364.285  Volume: 398.625
  Hydrophobic surface: 348.628  Hydrophilic surface: 414.94
 
 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


MMs02382744
NCID-ZINC04098726