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MMsINC code: MMs02486209

Type: Ionized
Formula: C₁₆H₆O₆-2

SMILES:

O=C1c2c(ccc(C(=O)[O-])c2C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C16H8O6/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10(15(19)20)12(11)16(21)22/h1-6H,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1116 kcal/mol

Physical Properties
Molecular Weight: 294.218 g/mol	logS: -4.3447	SlogP: -0.811	Reactive groups: 0

Topological Properties
Globularity: 0.0187239	Sterimol/B1: 2.82751	Sterimol/B2: 2.85488	Sterimol/B3: 4.27731
Sterimol/B4: 4.93166	Sterimol/L: 14.0686

Surface and Volume Properties
Accessible surface: 457.611	Positive charged surface: 169.503	Negative charged surface: 288.108	Volume: 241.625
Hydrophobic surface: 245.366	Hydrophilic surface: 212.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02486208
NCID-ZINC05699368