MMsINC Database Search


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MMsINC code: MMs01410061

Type: Neutral
Formula: C₁₇H₁₄F₃NO₄

SMILES:

FC(F)(F)c1ccccc1C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C17H14F3NO4/c1-24-12-8-6-11(7-9-12)21-15(22)10-25-16(23)13-4-2-3-5-14(13)17(18,19)20/h2-9H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.269 kcal/mol

Physical Properties
Molecular Weight: 353.296 g/mol	logS: -4.86997	SlogP: 3.821	Reactive groups: 0

Topological Properties
Globularity: 0.0141744	Sterimol/B1: 2.54093	Sterimol/B2: 3.24385	Sterimol/B3: 4.36177
Sterimol/B4: 4.56867	Sterimol/L: 19.1762

Surface and Volume Properties
Accessible surface: 580.476	Positive charged surface: 319.876	Negative charged surface: 260.6	Volume: 295.25
Hydrophobic surface: 414.408	Hydrophilic surface: 166.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.