MMsINC Database Search


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MMsINC code: MMs02462817

Type: Neutral
Formula: C₁₅H₁₆O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.29 kcal/mol

Physical Properties
Molecular Weight: 324.285 g/mol	logS: -2.18343	SlogP: -1.2025	Reactive groups: 0

Topological Properties
Globularity: 0.0658124	Sterimol/B1: 2.48175	Sterimol/B2: 4.1545	Sterimol/B3: 4.46521
Sterimol/B4: 5.01659	Sterimol/L: 15.1657

Surface and Volume Properties
Accessible surface: 528.558	Positive charged surface: 350.054	Negative charged surface: 178.504	Volume: 274.125
Hydrophobic surface: 295.388	Hydrophilic surface: 233.17

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.