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MMsINC code: MMs00880144

Type: Neutral
Formula: C₁₆H₁₈O₆

SMILES:

O1c2c(ccc(OC(C(O)=O)C)c2)C(C)=C(CC(O)C)C1=O

InChI:

InChI=1/C16H18O6/c1-8(17)6-13-9(2)12-5-4-11(21-10(3)15(18)19)7-14(12)22-16(13)20/h4-5,7-8,10,17H,6H2,1-3H3,(H,18,19)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7829 kcal/mol

Physical Properties
Molecular Weight: 306.314 g/mol	logS: -3.49101	SlogP: 2.0019	Reactive groups: 0

Topological Properties
Globularity: 0.0538783	Sterimol/B1: 2.44664	Sterimol/B2: 2.75778	Sterimol/B3: 4.09648
Sterimol/B4: 6.47759	Sterimol/L: 16.6311

Surface and Volume Properties
Accessible surface: 533.822	Positive charged surface: 322.927	Negative charged surface: 210.895	Volume: 280.75
Hydrophobic surface: 304.151	Hydrophilic surface: 229.671

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00880145
CHEMDIV-ZINC02481322