MMsINC Database Search


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MMsINC code: MMs01566168

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9671 kcal/mol

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

Topological Properties
Globularity: 0.166994	Sterimol/B1: 2.63579	Sterimol/B2: 3.00982	Sterimol/B3: 4.25183
Sterimol/B4: 4.53465	Sterimol/L: 12.5168

Surface and Volume Properties
Accessible surface: 396.769	Positive charged surface: 199.937	Negative charged surface: 196.832	Volume: 193
Hydrophobic surface: 142.007	Hydrophilic surface: 254.762

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.