MMsINC Database Search


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MMsINC code: MMs01666130

Type: Neutral
Formula: C₁₇H₁₄F₃NO₃

SMILES:

FC(F)(F)c1ccccc1C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C17H14F3NO3/c1-2-24-16(23)12-8-4-6-10-14(12)21-15(22)11-7-3-5-9-13(11)17(18,19)20/h3-10H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1715 kcal/mol

Physical Properties
Molecular Weight: 337.297 g/mol	logS: -5.12036	SlogP: 4.4459	Reactive groups: 0

Topological Properties
Globularity: 0.0482364	Sterimol/B1: 2.7117	Sterimol/B2: 3.11428	Sterimol/B3: 3.63993
Sterimol/B4: 8.46572	Sterimol/L: 14.9057

Surface and Volume Properties
Accessible surface: 551.808	Positive charged surface: 289.382	Negative charged surface: 262.425	Volume: 289.5
Hydrophobic surface: 396.671	Hydrophilic surface: 155.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.