MMsINC Database Search


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MMsINC code: MMs02126660

Type: Neutral
Formula: C₁₄H₉FO₃

SMILES:

Fc1ccc(cc1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6603 kcal/mol

Physical Properties
Molecular Weight: 244.221 g/mol	logS: -3.72207	SlogP: 2.7549	Reactive groups: 0

Topological Properties
Globularity: 0.181007	Sterimol/B1: 2.61374	Sterimol/B2: 3.5832	Sterimol/B3: 4.56716
Sterimol/B4: 6.74863	Sterimol/L: 12.4113

Surface and Volume Properties
Accessible surface: 426.151	Positive charged surface: 207.441	Negative charged surface: 218.709	Volume: 215.875
Hydrophobic surface: 321.324	Hydrophilic surface: 104.827

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02126661
MAYBRIDGE-ZINC00056439