MMsINC Database Search


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MMsINC code: MMs02411279

Type: Tautomer
Formula: C₁₂H₇F₃O₃

SMILES:

FC(F)(F)/C(/O)=C\C(=O)c1c2c(oc1)cccc2

InChI:

InChI=1/C12H7F3O3/c13-12(14,15)11(17)5-9(16)8-6-18-10-4-2-1-3-7(8)10/h1-6,17H/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1886 kcal/mol

Physical Properties
Molecular Weight: 256.179 g/mol	logS: -4.39801	SlogP: 4.0396	Reactive groups: 1

Topological Properties
Globularity: 0.0113681	Sterimol/B1: 2.47224	Sterimol/B2: 2.51213	Sterimol/B3: 2.73201
Sterimol/B4: 5.86903	Sterimol/L: 13.5714

Surface and Volume Properties
Accessible surface: 414.608	Positive charged surface: 152.787	Negative charged surface: 256.699	Volume: 201.75
Hydrophobic surface: 252.084	Hydrophilic surface: 162.524

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02411277
NCID-ZINC04877029