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MMsINC code: MMs02650704

Type: Neutral
Formula: C₁₆H₁₈O₈

SMILES:

O(C(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(OC(C)C)=O)C(C)C

InChI:

InChI=1/C16H18O8/c1-7(2)23-15(21)11-5-10(14(19)20)12(6-9(11)13(17)18)16(22)24-8(3)4/h5-8H,1-4H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7459 kcal/mol

Physical Properties
Molecular Weight: 338.312 g/mol	logS: -3.39598	SlogP: 2.2134	Reactive groups: 0

Topological Properties
Globularity: 0.0672499	Sterimol/B1: 2.09174	Sterimol/B2: 5.05885	Sterimol/B3: 5.83522
Sterimol/B4: 6.00376	Sterimol/L: 16.5436

Surface and Volume Properties
Accessible surface: 598.94	Positive charged surface: 382.074	Negative charged surface: 216.866	Volume: 301.375
Hydrophobic surface: 304.074	Hydrophilic surface: 294.866

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02650705
PUBCHEM-ZINC00289542