MMsINC Database Search


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MMsINC code: MMs01795920

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(c(O)c(OC)c(OC)c2OC)C(=O)C=C1c1c(O)cccc1O

InChI:

InChI=1/C18H16O8/c1-23-16-14(22)13-10(21)7-11(12-8(19)5-4-6-9(12)20)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.954 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.61378	SlogP: 2.4454	Reactive groups: 1

Topological Properties
Globularity: 0.0925204	Sterimol/B1: 3.54876	Sterimol/B2: 4.09719	Sterimol/B3: 4.34259
Sterimol/B4: 6.65144	Sterimol/L: 16.0509

Surface and Volume Properties
Accessible surface: 565.039	Positive charged surface: 405.556	Negative charged surface: 159.483	Volume: 311.625
Hydrophobic surface: 394.414	Hydrophilic surface: 170.625

Pharmacophoric Properties
Hydrogen bond donors: 3	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.