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MMsINC code: MMs03398473

Type: Neutral
Formula: C₁₇H₂₀O₆

SMILES:

O(C)c1cc(CO)c(C(O)=O)c(O)c1C(=O)\C=C\C=C\CCC

InChI:

InChI=1/C17H20O6/c1-3-4-5-6-7-8-12(19)15-13(23-2)9-11(10-18)14(16(15)20)17(21)22/h5-9,18,20H,3-4,10H2,1-2H3,(H,21,22)/b6-5+,8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4796 kcal/mol

Physical Properties
Molecular Weight: 320.341 g/mol	logS: -4.10843	SlogP: 2.9529	Reactive groups: 1

Topological Properties
Globularity: 0.045107	Sterimol/B1: 2.50721	Sterimol/B2: 5.09819	Sterimol/B3: 5.21561
Sterimol/B4: 5.25164	Sterimol/L: 18.0431

Surface and Volume Properties
Accessible surface: 618.153	Positive charged surface: 416.825	Negative charged surface: 201.327	Volume: 303.75
Hydrophobic surface: 373.808	Hydrophilic surface: 244.345

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

MMs03398474
PUBCHEM-ZINC05819370