MMsINC Database Search


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MMsINC code: MMs00594307

Type: Neutral
Formula: C₁₇H₁₁F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1ccc(OC)cc1

InChI:

InChI=1/C17H11F3O4/c1-23-11-5-2-9(3-6-11)14-15(22)12-7-4-10(21)8-13(12)24-16(14)17(18,19)20/h2-8,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1847 kcal/mol

Physical Properties
Molecular Weight: 336.265 g/mol	logS: -5.3295	SlogP: 4.3694	Reactive groups: 1

Topological Properties
Globularity: 0.0565239	Sterimol/B1: 2.43872	Sterimol/B2: 3.96244	Sterimol/B3: 4.42274
Sterimol/B4: 5.41617	Sterimol/L: 16.9971

Surface and Volume Properties
Accessible surface: 517.971	Positive charged surface: 279.636	Negative charged surface: 238.336	Volume: 273.625
Hydrophobic surface: 340.592	Hydrophilic surface: 177.379

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.