MMsINC Database Search


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MMsINC code: MMs00584481

Type: Neutral
Formula: C₁₆H₉F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1Oc1ccccc1

InChI:

InChI=1/C16H9F3O4/c17-16(18,19)15-14(22-10-4-2-1-3-5-10)13(21)11-7-6-9(20)8-12(11)23-15/h1-8,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6606 kcal/mol

Physical Properties
Molecular Weight: 322.238 g/mol	logS: -5.32037	SlogP: 4.2401	Reactive groups: 1

Topological Properties
Globularity: 0.106718	Sterimol/B1: 2.75833	Sterimol/B2: 2.88086	Sterimol/B3: 4.64606
Sterimol/B4: 6.55095	Sterimol/L: 14.8882

Surface and Volume Properties
Accessible surface: 496.517	Positive charged surface: 221.291	Negative charged surface: 275.226	Volume: 255.375
Hydrophobic surface: 322.139	Hydrophilic surface: 174.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.