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MMsINC code: MMs01825847

Type: Ionized
Formula: C₁₄H₁₂O₄-2

SMILES:

O=C([O-])c1c(cc(cc1C1CC1)C(=O)[O-])C1CC1

InChI:

InChI=1/C14H14O4/c15-13(16)9-5-10(7-1-2-7)12(14(17)18)11(6-9)8-3-4-8/h5-8H,1-4H2,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2713 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -4.64922	SlogP: 0.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0775142	Sterimol/B1: 2.77438	Sterimol/B2: 3.32317	Sterimol/B3: 4.62689
Sterimol/B4: 5.98935	Sterimol/L: 12.39

Surface and Volume Properties
Accessible surface: 444.058	Positive charged surface: 221.454	Negative charged surface: 222.605	Volume: 228.125
Hydrophobic surface: 233.284	Hydrophilic surface: 210.774

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:

MMs01825846
IBS-ZINC02294379