MMsINC Database Search


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MMsINC code: MMs01566162

Type: Neutral
Formula: C₁₀H₁₀F₃NO₃

SMILES:

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

InChI:

InChI=1/C10H10F3NO3/c11-10(12,13)7(8(14)9(16)17)5-1-3-6(15)4-2-5/h1-4,7-8,15H,14H2,(H,16,17)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5859 kcal/mol

Physical Properties
Molecular Weight: 249.188 g/mol	logS: -1.70271	SlogP: 1.8699	Reactive groups: 0

Topological Properties
Globularity: 0.167182	Sterimol/B1: 2.49027	Sterimol/B2: 3.04514	Sterimol/B3: 4.41244
Sterimol/B4: 4.59474	Sterimol/L: 12.5206

Surface and Volume Properties
Accessible surface: 399.583	Positive charged surface: 208.669	Negative charged surface: 190.914	Volume: 193.375
Hydrophobic surface: 143.702	Hydrophilic surface: 255.881

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.