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MMsINC code: MMs02177349

Type: Ionized
Formula: C₁₁H₁₀O₄-2

SMILES:

O=C([O-])c1ccccc1C(CC)C(=O)[O-]

InChI:

InChI=1/C11H12O4/c1-2-7(10(12)13)8-5-3-4-6-9(8)11(14)15/h3-7H,2H2,1H3,(H,12,13)(H,14,15)/p-2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4946 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.62304	SlogP: -0.7064	Reactive groups: 0

Topological Properties
Globularity: 0.159819	Sterimol/B1: 2.44138	Sterimol/B2: 4.36644	Sterimol/B3: 4.64404
Sterimol/B4: 5.13858	Sterimol/L: 11.0796

Surface and Volume Properties
Accessible surface: 390.477	Positive charged surface: 179.44	Negative charged surface: 211.037	Volume: 191.375
Hydrophobic surface: 222.769	Hydrophilic surface: 167.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02177348
MDPI-ZINC03844124