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MMsINC code: MMs02126528

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

Oc1ccc(cc1)C1C(C(O)=O)C(C1C(O)=O)c1ccc(O)cc1

InChI:

InChI=1/C18H16O6/c19-11-5-1-9(2-6-11)13-15(17(21)22)14(16(13)18(23)24)10-3-7-12(20)8-4-10/h1-8,13-16,19-20H,(H,21,22)(H,23,24)/t13-,14-,15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.094 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -1.92798	SlogP: 2.3804	Reactive groups: 0

Topological Properties
Globularity: 0.157968	Sterimol/B1: 2.62004	Sterimol/B2: 4.91899	Sterimol/B3: 5.31527
Sterimol/B4: 5.45692	Sterimol/L: 15.5243

Surface and Volume Properties
Accessible surface: 527.38	Positive charged surface: 300.866	Negative charged surface: 190.943	Volume: 288.625
Hydrophobic surface: 280.299	Hydrophilic surface: 247.081

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02126529
MAYBRIDGE-ZINC00028447