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MMsINC code: MMs02126529

Type: Ionized
Formula: C₁₈H₁₄O₆-2

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)/p-2/t13-,14-,15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9542 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -2.44888	SlogP: -0.289	Reactive groups: 0

Topological Properties
Globularity: 0.098696	Sterimol/B1: 2.75147	Sterimol/B2: 4.42556	Sterimol/B3: 4.81174
Sterimol/B4: 5.40959	Sterimol/L: 16.2683

Surface and Volume Properties
Accessible surface: 521.404	Positive charged surface: 205.669	Negative charged surface: 270.296	Volume: 293.5
Hydrophobic surface: 291.158	Hydrophilic surface: 230.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs02126528
MAYBRIDGE-ZINC00028447