MMsINC Database Search


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MMsINC code: MMs00006585

Type: Ionized
Formula: C₉H₆O₄-2

SMILES:

O=C([O-])c1ccccc1CC(=O)[O-]

InChI:

InChI=1/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(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)=55.6736 kcal/mol

Physical Properties
Molecular Weight: 178.143 g/mol	logS: -1.90605	SlogP: -1.65753	Reactive groups: 0

Topological Properties
Globularity: 0.0790034	Sterimol/B1: 2.55722	Sterimol/B2: 2.61274	Sterimol/B3: 3.45393
Sterimol/B4: 6.74927	Sterimol/L: 9.98909

Surface and Volume Properties
Accessible surface: 342.363	Positive charged surface: 129.374	Negative charged surface: 212.988	Volume: 154.75
Hydrophobic surface: 176.827	Hydrophilic surface: 165.536

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:

MMs00006584
ACROSORGANICS-ZINC00265888