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MMsINC code: MMs02183613

Type: Neutral
Formula: C₁₆H₁₈O₆

SMILES:

O(C)c1cc2CC(CCC(O)=O)(CCC(O)=O)C(=O)c2cc1

InChI:

InChI=1/C16H18O6/c1-22-11-2-3-12-10(8-11)9-16(15(12)21,6-4-13(17)18)7-5-14(19)20/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2924 kcal/mol

Physical Properties
Molecular Weight: 306.314 g/mol	logS: -1.71414	SlogP: 2.14997	Reactive groups: 0

Topological Properties
Globularity: 0.119755	Sterimol/B1: 3.1403	Sterimol/B2: 4.03878	Sterimol/B3: 4.93092
Sterimol/B4: 7.71801	Sterimol/L: 15.1205

Surface and Volume Properties
Accessible surface: 533.061	Positive charged surface: 339.881	Negative charged surface: 193.18	Volume: 279.375
Hydrophobic surface: 295.349	Hydrophilic surface: 237.712

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

MMs02183614
MDPI-ZINC03851975