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MMsINC code: MMs03319369

Type: Neutral
Formula: C₁₆H₂₂O₆

SMILES:

O(C(=O)c1ccccc1C(O)=O)CC(CC(O)CCO)CC

InChI:

InChI=1/C16H22O6/c1-2-11(9-12(18)7-8-17)10-22-16(21)14-6-4-3-5-13(14)15(19)20/h3-6,11-12,17-18H,2,7-10H2,1H3,(H,19,20)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.922 kcal/mol

Physical Properties
Molecular Weight: 310.346 g/mol	logS: -2.65323	SlogP: 1.7012	Reactive groups: 0

Topological Properties
Globularity: 0.0552613	Sterimol/B1: 2.42619	Sterimol/B2: 2.97363	Sterimol/B3: 4.8877
Sterimol/B4: 6.7785	Sterimol/L: 17.9979

Surface and Volume Properties
Accessible surface: 571.316	Positive charged surface: 388.084	Negative charged surface: 183.232	Volume: 296.375
Hydrophobic surface: 375.368	Hydrophilic surface: 195.948

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03319370
PUBCHEM-ZINC05599357