MMsINC Database Search


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MMsINC code: MMs01303800

Type: Neutral
Formula: C₁₀H₁₀F₃NO₃

SMILES:

FC(F)(F)C(=O)NCCc1cc(O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3809 kcal/mol

Physical Properties
Molecular Weight: 249.188 g/mol	logS: -1.95157	SlogP: 1.73867	Reactive groups: 0

Topological Properties
Globularity: 0.0554074	Sterimol/B1: 2.53112	Sterimol/B2: 2.78409	Sterimol/B3: 3.88777
Sterimol/B4: 5.23566	Sterimol/L: 14.4267

Surface and Volume Properties
Accessible surface: 437.771	Positive charged surface: 213.108	Negative charged surface: 224.663	Volume: 197.25
Hydrophobic surface: 177.575	Hydrophilic surface: 260.196

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

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Ions/Tautomers related molecules: no related molecules available.