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MMsINC code: MMs03444775

Type: Neutral
Formula: C₁₆H₂₀O₆

SMILES:

O(C(=O)c1ccccc1C(O)=O)CC(CCCC(O)=O)CC

InChI:

InChI=1/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7482 kcal/mol

Physical Properties
Molecular Weight: 308.33 g/mol	logS: -2.93607	SlogP: 2.8227	Reactive groups: 0

Topological Properties
Globularity: 0.0406838	Sterimol/B1: 2.51859	Sterimol/B2: 2.53058	Sterimol/B3: 4.28367
Sterimol/B4: 9.20331	Sterimol/L: 16.4681

Surface and Volume Properties
Accessible surface: 573.316	Positive charged surface: 360.313	Negative charged surface: 213.003	Volume: 290.25
Hydrophobic surface: 340.647	Hydrophilic surface: 232.669

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03444776
PUBCHEM-ZINC05922877