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MMsINC code: MMs02260482

Type: Ionized
Formula: C₂₀H₁₇O₁₀-

SMILES:

O1c2c(C(=O)C(c3cc(OC)c(OC)cc3OC)=C1C(=O)[O-])c(O)c(OC)c(O)c2

InChI:

InChI=1/C20H18O10/c1-26-10-7-12(28-3)11(27-2)5-8(10)14-16(22)15-13(30-19(14)20(24)25)6-9(21)18(29-4)17(15)23/h5-7,21,23H,1-4H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.869 kcal/mol

Physical Properties
Molecular Weight: 417.346 g/mol	logS: -4.29199	SlogP: 0.8685	Reactive groups: 1

Topological Properties
Globularity: 0.148015	Sterimol/B1: 2.11302	Sterimol/B2: 2.44626	Sterimol/B3: 6.68232
Sterimol/B4: 7.27255	Sterimol/L: 17.0403

Surface and Volume Properties
Accessible surface: 630.371	Positive charged surface: 460.759	Negative charged surface: 169.612	Volume: 355.375
Hydrophobic surface: 452.475	Hydrophilic surface: 177.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 2	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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Parent related molecule:

MMs02260481
NCID-ZINC01609238