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MMsINC code: MMs02231366

Type: Ionized
Formula: C₉H₆O₄-2

SMILES:

O=C([O-])c1ccc(cc1C)C(=O)[O-]

InChI:

InChI=1/C9H8O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9162 kcal/mol

Physical Properties
Molecular Weight: 178.143 g/mol	logS: -2.3185	SlogP: -1.27798	Reactive groups: 0

Topological Properties
Globularity: 0.023719	Sterimol/B1: 2.26515	Sterimol/B2: 2.45352	Sterimol/B3: 2.45924
Sterimol/B4: 5.96239	Sterimol/L: 11.0143

Surface and Volume Properties
Accessible surface: 340.12	Positive charged surface: 136.026	Negative charged surface: 204.094	Volume: 156.375
Hydrophobic surface: 170.432	Hydrophilic surface: 169.688

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:

MMs02231365
NCID-ZINC01571182