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MMsINC code: MMs03319370

Type: Ionized
Formula: C₁₆H₂₁O₆-

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)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4023 kcal/mol

Physical Properties
Molecular Weight: 309.338 g/mol	logS: -2.91368	SlogP: 0.3665	Reactive groups: 0

Topological Properties
Globularity: 0.0633755	Sterimol/B1: 2.24947	Sterimol/B2: 2.91615	Sterimol/B3: 4.69182
Sterimol/B4: 6.58281	Sterimol/L: 17.5391

Surface and Volume Properties
Accessible surface: 559.007	Positive charged surface: 346.198	Negative charged surface: 212.809	Volume: 295.5
Hydrophobic surface: 372.17	Hydrophilic surface: 186.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03319369
PUBCHEM-ZINC05599357