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MMsINC code: MMs03950605

Type: Neutral
Formula: C₁₆H₈O₈

SMILES:

O=C1C2=C(C(=C3C2C(=O)C=CC3=O)C(O)=O)C(=O)C=C1CC(O)=O

InChI:

InChI=1/C16H8O8/c17-6-1-2-7(18)11-10(6)13-12(14(11)16(23)24)8(19)3-5(15(13)22)4-9(20)21/h1-3,10H,4H2,(H,20,21)(H,23,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3313 kcal/mol

Physical Properties
Molecular Weight: 328.232 g/mol	logS: -3.06377	SlogP: -0.4451	Reactive groups: 1

Topological Properties
Globularity: 0.0593071	Sterimol/B1: 2.49546	Sterimol/B2: 2.85852	Sterimol/B3: 3.76757
Sterimol/B4: 8.31815	Sterimol/L: 13.9009

Surface and Volume Properties
Accessible surface: 482.598	Positive charged surface: 260.468	Negative charged surface: 222.13	Volume: 259.75
Hydrophobic surface: 183.518	Hydrophilic surface: 299.08

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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

MMs03950606
TYGER-ZINC04203914