MMsINC Database Search


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MMsINC code: MMs03275934

Type: Tautomer
Formula: C₁₉H₁₇F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(\C(=C(/O)\C)\C(=O)C)c1ccccc1

InChI:

InChI=1/C19H17F3O2/c1-12(23)17(13(2)24)18(14-7-4-3-5-8-14)15-9-6-10-16(11-15)19(20,21)22/h3-11,18,23H,1-2H3/b17-12+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.733 kcal/mol

Physical Properties
Molecular Weight: 334.337 g/mol	logS: -4.65448	SlogP: 5.5698	Reactive groups: 1

Topological Properties
Globularity: 0.283635	Sterimol/B1: 2.27208	Sterimol/B2: 2.55658	Sterimol/B3: 5.72083
Sterimol/B4: 8.72895	Sterimol/L: 13.2341

Surface and Volume Properties
Accessible surface: 519.029	Positive charged surface: 228.221	Negative charged surface: 290.809	Volume: 299.375
Hydrophobic surface: 354.659	Hydrophilic surface: 164.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03275933
PUBCHEM-ZINC05459014