MMsINC Database Search


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MMsINC code: MMs02468600

Type: Tautomer
Formula: C₁₄H₁₄F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)CC/C(/O)=C/C(=O)C)ccc1

InChI:

InChI=1/C14H14F3NO3/c1-9(19)7-12(20)5-6-13(21)18-11-4-2-3-10(8-11)14(15,16)17/h2-4,7-8,20H,5-6H2,1H3,(H,18,21)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7876 kcal/mol

Physical Properties
Molecular Weight: 301.264 g/mol	logS: -2.92597	SlogP: 3.7665	Reactive groups: 1

Topological Properties
Globularity: 0.0430971	Sterimol/B1: 2.32376	Sterimol/B2: 4.01849	Sterimol/B3: 4.15334
Sterimol/B4: 4.59187	Sterimol/L: 17.5967

Surface and Volume Properties
Accessible surface: 525.83	Positive charged surface: 259.682	Negative charged surface: 266.147	Volume: 255
Hydrophobic surface: 308.581	Hydrophilic surface: 217.249

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02468598
NCID-ZINC05500612