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MMsINC code: MMs03407828

Type: Neutral
Formula: C₁₆H₁₈O₈

SMILES:

O(C(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(OCCC)=O)CCC

InChI:

InChI=1/C16H18O8/c1-3-5-23-15(21)11-7-10(14(19)20)12(8-9(11)13(17)18)16(22)24-6-4-2/h7-8H,3-6H2,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0342 kcal/mol

Physical Properties
Molecular Weight: 338.312 g/mol	logS: -3.1451	SlogP: 2.2166	Reactive groups: 0

Topological Properties
Globularity: 0.0219802	Sterimol/B1: 3.15713	Sterimol/B2: 3.46729	Sterimol/B3: 5.64994
Sterimol/B4: 6.17353	Sterimol/L: 19.364

Surface and Volume Properties
Accessible surface: 602.838	Positive charged surface: 402.884	Negative charged surface: 199.954	Volume: 299.75
Hydrophobic surface: 336.878	Hydrophilic surface: 265.96

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

MMs03407829
PUBCHEM-ZINC05835565