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MMsINC code: MMs03091206

Type: Neutral
Formula: C₁₆H₁₆O₈

SMILES:

O(C(=O)\C=C\c1cc(O)c(O)cc1)C1CC(=CC(O)C1O)C(O)=O

InChI:

InChI=1/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3787 kcal/mol

Physical Properties
Molecular Weight: 336.296 g/mol	logS: -1.68546	SlogP: 0.1593	Reactive groups: 0

Topological Properties
Globularity: 0.0538015	Sterimol/B1: 2.74738	Sterimol/B2: 4.42897	Sterimol/B3: 4.51189
Sterimol/B4: 5.90011	Sterimol/L: 17.4618

Surface and Volume Properties
Accessible surface: 578.049	Positive charged surface: 346.614	Negative charged surface: 231.435	Volume: 288.75
Hydrophobic surface: 255.091	Hydrophilic surface: 322.958

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03091207
PUBCHEM-ZINC04098725