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FDA-ZINC01530788

 MMsINC code: MMs01725562
Type: Neutral
Formula: C23H16O11
SMILES:   O1c2c(C(=O)C=C1C(O)=O)c(OCC(O)COc1c3c(OC(=CC3=O)C(O)=O)ccc1)
ccc2
InChI:   InChI=1/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.37 g/mol  logS: -5.86054  SlogP: 1.5925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00710067  Sterimol/B1: 2.1548  Sterimol/B2: 2.56408  Sterimol/B3: 3.65112
  Sterimol/B4: 7.81789  Sterimol/L: 23.4957 
 
 Surface and Volume Properties
  Accessible surface: 721.755  Positive charged surface: 408.951  Negative charged surface: 312.805  Volume: 384.25
  Hydrophobic surface: 403.699  Hydrophilic surface: 318.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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


MMs01725563
FDA-ZINC01530788