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IBS-ZINC01690865

 MMsINC code: MMs01771810
Type: Neutral
Formula: C23H18O11
SMILES:   O1c2c(C(=O)C(OC(=O)C)=C1c1cc(OC(=O)C)c(OC(=O)C)cc1)c(O)cc(OC
(=O)C)c2
InChI:   InChI=1/C23H18O11/c1-10(24)30-15-8-16(28)20-19(9-15)34-22(23(21(20)29)33-13(4)27)14-5-6-17(31-11(2)25)18(7-14)32-12(3)26/h5-9,28H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.386 g/mol  logS: -5.63665  SlogP: 2.6751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103661  Sterimol/B1: 2.53469  Sterimol/B2: 3.57354  Sterimol/B3: 7.3667
  Sterimol/B4: 9.24556  Sterimol/L: 18.5622 
 
 Surface and Volume Properties
  Accessible surface: 734.64  Positive charged surface: 421.943  Negative charged surface: 312.697  Volume: 401.5
  Hydrophobic surface: 514.56  Hydrophilic surface: 220.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.