MMsINC Database Search


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MMsINC code: MMs03459526

Type: Neutral
Formula: C₂₂H₁₆O₈

SMILES:

Oc1c2c(C(=O)c3c(cccc3O)C2=O)c(O)c2c1c(C(OC)=O)c(cc2O)CC

InChI:

InChI=1/C22H16O8/c1-3-8-7-11(24)14-15(12(8)22(29)30-2)21(28)16-17(20(14)27)19(26)13-9(18(16)25)5-4-6-10(13)23/h4-7,23-24,27-28H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.973 kcal/mol

Physical Properties
Molecular Weight: 408.362 g/mol	logS: -5.68595	SlogP: 2.78657	Reactive groups: 0

Topological Properties
Globularity: 0.0312094	Sterimol/B1: 2.04162	Sterimol/B2: 4.47375	Sterimol/B3: 5.22436
Sterimol/B4: 6.07997	Sterimol/L: 16.8797

Surface and Volume Properties
Accessible surface: 597.693	Positive charged surface: 379.09	Negative charged surface: 207.532	Volume: 345.625
Hydrophobic surface: 367.454	Hydrophilic surface: 230.239

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.