MMsINC Database Search


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MMsINC code: MMs02285627

Type: Neutral
Formula: C₁₄H₁₆F₆N₂O₃

SMILES:

FC(F)(F)C(NCC(O)c1ccccc1)(NC(OCC)=O)C(F)(F)F

InChI:

InChI=1/C14H16F6N2O3/c1-2-25-11(24)22-12(13(15,16)17,14(18,19)20)21-8-10(23)9-6-4-3-5-7-9/h3-7,10,21,23H,2,8H2,1H3,(H,22,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.946 kcal/mol

Physical Properties
Molecular Weight: 374.281 g/mol	logS: -3.72138	SlogP: 3.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0958906	Sterimol/B1: 2.384	Sterimol/B2: 3.26927	Sterimol/B3: 4.14619
Sterimol/B4: 6.45089	Sterimol/L: 17.1313

Surface and Volume Properties
Accessible surface: 561.703	Positive charged surface: 273.269	Negative charged surface: 288.434	Volume: 289.5
Hydrophobic surface: 303.525	Hydrophilic surface: 258.178

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