MMsINC Database Search


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MMsINC code: MMs00849660

Type: Ionized
Formula: C₁₃H₈FO₃-

SMILES:

Fc1cc(ccc1O)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H9FO3/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3815 kcal/mol

Physical Properties
Molecular Weight: 231.202 g/mol	logS: -3.97414	SlogP: 1.5618	Reactive groups: 0

Topological Properties
Globularity: 0.0409802	Sterimol/B1: 2.14755	Sterimol/B2: 2.40238	Sterimol/B3: 3.16811
Sterimol/B4: 4.58311	Sterimol/L: 14.179

Surface and Volume Properties
Accessible surface: 422.688	Positive charged surface: 186.044	Negative charged surface: 232.4	Volume: 205.125
Hydrophobic surface: 286.46	Hydrophilic surface: 136.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00849659
CHEMDIV-ZINC00362990