MMsINC Database Search


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MMsINC code: MMs02660118

Type: Neutral
Formula: C₁₀H₁₀F₃NO₃

SMILES:

FC(F)(F)C(O)NC(OCc1ccccc1)=O

InChI:

InChI=1/C10H10F3NO3/c11-10(12,13)8(15)14-9(16)17-6-7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,14,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1048 kcal/mol

Physical Properties
Molecular Weight: 249.188 g/mol	logS: -2.36901	SlogP: 2.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0697275	Sterimol/B1: 2.71275	Sterimol/B2: 3.58163	Sterimol/B3: 3.81991
Sterimol/B4: 4.27182	Sterimol/L: 14.6869

Surface and Volume Properties
Accessible surface: 447.219	Positive charged surface: 206.811	Negative charged surface: 240.408	Volume: 200.25
Hydrophobic surface: 233.72	Hydrophilic surface: 213.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.