MMsINC Database Search


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MMsINC code: MMs02550883

Type: Neutral
Formula: C₁₉H₁₃F₃O

SMILES:

Fc1cc(ccc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1

InChI:

InChI=1/C19H13F3O/c20-16-8-4-13(5-9-16)19(23,14-6-10-17(21)11-7-14)15-2-1-3-18(22)12-15/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3371 kcal/mol

Physical Properties
Molecular Weight: 314.306 g/mol	logS: -5.57664	SlogP: 4.6996	Reactive groups: 0

Topological Properties
Globularity: 0.401501	Sterimol/B1: 2.5731	Sterimol/B2: 3.05874	Sterimol/B3: 5.39961
Sterimol/B4: 8.4928	Sterimol/L: 11.988

Surface and Volume Properties
Accessible surface: 503.092	Positive charged surface: 231.085	Negative charged surface: 272.007	Volume: 279.125
Hydrophobic surface: 482.452	Hydrophilic surface: 20.64

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