MMsINC Database Search


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MMsINC code: MMs01418609

Type: Neutral
Formula: C₁₇H₁₄F₃NO₃

SMILES:

FC(F)(F)c1ccc(NC(=O)C(OC(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C17H14F3NO3/c1-11(24-16(23)12-5-3-2-4-6-12)15(22)21-14-9-7-13(8-10-14)17(18,19)20/h2-11H,1H3,(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4001 kcal/mol

Physical Properties
Molecular Weight: 337.297 g/mol	logS: -5.1468	SlogP: 4.2009	Reactive groups: 0

Topological Properties
Globularity: 0.0448315	Sterimol/B1: 2.19295	Sterimol/B2: 2.39621	Sterimol/B3: 4.53072
Sterimol/B4: 6.93851	Sterimol/L: 17.8502

Surface and Volume Properties
Accessible surface: 575.473	Positive charged surface: 262.879	Negative charged surface: 312.594	Volume: 289
Hydrophobic surface: 383.086	Hydrophilic surface: 192.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.