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MMsINC code: MMs03521702

Type: Ionized
Formula: C₁₀H₈O₄-2

SMILES:

O=C([O-])c1ccc(C(=O)[O-])c(C)c1C

InChI:

InChI=1/C10H10O4/c1-5-6(2)8(10(13)14)4-3-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.753 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.79242	SlogP: -0.96956	Reactive groups: 0

Topological Properties
Globularity: 0.0552282	Sterimol/B1: 2.25144	Sterimol/B2: 2.49246	Sterimol/B3: 2.72619
Sterimol/B4: 6.16804	Sterimol/L: 10.7158

Surface and Volume Properties
Accessible surface: 360.927	Positive charged surface: 151.455	Negative charged surface: 209.472	Volume: 171.75
Hydrophobic surface: 200.702	Hydrophilic surface: 160.225

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:

MMs03521701
PUBCHEM-ZINC06068809