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MMsINC code: MMs03026003

Type: Neutral
Formula: C₁₆H₁₈O₆

SMILES:

O1C2CCC1C(C(O)=O)C2C(OCc1ccc(OC)cc1)=O

InChI:

InChI=1/C16H18O6/c1-20-10-4-2-9(3-5-10)8-21-16(19)14-12-7-6-11(22-12)13(14)15(17)18/h2-5,11-14H,6-8H2,1H3,(H,17,18)/t11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3792 kcal/mol

Physical Properties
Molecular Weight: 306.314 g/mol	logS: -2.16965	SlogP: 1.883	Reactive groups: 0

Topological Properties
Globularity: 0.0577931	Sterimol/B1: 2.73394	Sterimol/B2: 3.62938	Sterimol/B3: 4.26309
Sterimol/B4: 5.06738	Sterimol/L: 16.9919

Surface and Volume Properties
Accessible surface: 546.873	Positive charged surface: 366.543	Negative charged surface: 180.33	Volume: 276.375
Hydrophobic surface: 384.97	Hydrophilic surface: 161.903

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

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

MMs03026004
PUBCHEM-ZINC03627061