MMsINC Database Search


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MMsINC code: MMs03246592

Type: Neutral
Formula: C₁₇H₁₄F₃NO₄

SMILES:

Fc1cc(F)cc(F)c1C(O)C(NC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C17H14F3NO4/c1-25-17(24)14(21-16(23)9-5-3-2-4-6-9)15(22)13-11(19)7-10(18)8-12(13)20/h2-8,14-15,22H,1H3,(H,21,23)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0579 kcal/mol

Physical Properties
Molecular Weight: 353.296 g/mol	logS: -4.38948	SlogP: 2.2044	Reactive groups: 0

Topological Properties
Globularity: 0.152891	Sterimol/B1: 2.26819	Sterimol/B2: 3.69394	Sterimol/B3: 3.97313
Sterimol/B4: 9.61877	Sterimol/L: 14.3343

Surface and Volume Properties
Accessible surface: 545.052	Positive charged surface: 292.41	Negative charged surface: 252.642	Volume: 296.5
Hydrophobic surface: 453.001	Hydrophilic surface: 92.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.