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MMsINC code: MMs02135036

Type: Ionized
Formula: C₂₂H₁₂O₄-2

SMILES:

O=C([O-])c1ccc2c(cccc2)c1-c1c2c(ccc1C(=O)[O-])cccc2

InChI:

InChI=1/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.8 kcal/mol

Physical Properties
Molecular Weight: 340.334 g/mol	logS: -8.02672	SlogP: 2.387	Reactive groups: 0

Topological Properties
Globularity: 0.352986	Sterimol/B1: 2.17397	Sterimol/B2: 2.92142	Sterimol/B3: 5.43312
Sterimol/B4: 7.54467	Sterimol/L: 12.8628

Surface and Volume Properties
Accessible surface: 531.04	Positive charged surface: 235.776	Negative charged surface: 288.333	Volume: 314.75
Hydrophobic surface: 394.293	Hydrophilic surface: 136.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02135035
MAYBRIDGE-ZINC00119674