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IBS-ZINC01082870

 MMsINC code: MMs01760781
Type: Neutral
Formula: C23H22O10
SMILES:   O1c2c(C(=O)C(OC)=C1c1cc(OC(=O)C)c(OC)cc1)c(OC)c(OC(=O)C)c(OC
)c2
InChI:   InChI=1/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.419 g/mol  logS: -5.49308  SlogP: 3.1533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.097074  Sterimol/B1: 2.4836  Sterimol/B2: 3.7114  Sterimol/B3: 7.11317
  Sterimol/B4: 8.02407  Sterimol/L: 19.1376 
 
 Surface and Volume Properties
  Accessible surface: 743.405  Positive charged surface: 544.714  Negative charged surface: 198.691  Volume: 408
  Hydrophobic surface: 625.246  Hydrophilic surface: 118.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.