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MMsINC code: MMs02847590

Type: Ionized
Formula: C₉H₆O₄-2

SMILES:

O=C([O-])c1c(cccc1C)C(=O)[O-]

InChI:

InChI=1/C9H8O4/c1-5-3-2-4-6(8(10)11)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)=61.4943 kcal/mol

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

Topological Properties
Globularity: 0.0693609	Sterimol/B1: 2.80608	Sterimol/B2: 2.92326	Sterimol/B3: 4.15555
Sterimol/B4: 5.08341	Sterimol/L: 10.0727

Surface and Volume Properties
Accessible surface: 340.896	Positive charged surface: 124.351	Negative charged surface: 216.545	Volume: 154.375
Hydrophobic surface: 190.076	Hydrophilic surface: 150.82

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

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Parent related molecule:

MMs02847589
PUBCHEM-ZINC02008236