MMsINC Database Search


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MMsINC code: MMs02549045

Type: Neutral
Formula: C₁₂H₁₁F₃O₂

SMILES:

FC(F)(F)C(=O)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C12H11F3O2/c1-2-8-3-5-9(6-4-8)10(16)7-11(17)12(13,14)15/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3729 kcal/mol

Physical Properties
Molecular Weight: 244.212 g/mol	logS: -3.97519	SlogP: 3.37307	Reactive groups: 1

Topological Properties
Globularity: 0.0375657	Sterimol/B1: 2.08994	Sterimol/B2: 2.99838	Sterimol/B3: 3.47575
Sterimol/B4: 4.647	Sterimol/L: 15.0114

Surface and Volume Properties
Accessible surface: 437.975	Positive charged surface: 197.701	Negative charged surface: 240.273	Volume: 209.125
Hydrophobic surface: 243.448	Hydrophilic surface: 194.527

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02549046 OAKWOOD-ZINC04243737	MMs02549047 OAKWOOD-ZINC04243737	MMs02549048 OAKWOOD-ZINC04243737
MMs02549049 OAKWOOD-ZINC04243737