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MMsINC code: MMs01270667

Type: Neutral
Formula: C₁₇H₁₇F₂NO₃

SMILES:

FC(F)(C(NCc1ccccc1)c1ccc(OC)cc1)C(O)=O

InChI:

InChI=1/C17H17F2NO3/c1-23-14-9-7-13(8-10-14)15(17(18,19)16(21)22)20-11-12-5-3-2-4-6-12/h2-10,15,20H,11H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.249 kcal/mol

Physical Properties
Molecular Weight: 321.323 g/mol	logS: -3.64284	SlogP: 4.0278	Reactive groups: 0

Topological Properties
Globularity: 0.106274	Sterimol/B1: 2.19972	Sterimol/B2: 2.8309	Sterimol/B3: 4.22096
Sterimol/B4: 9.31891	Sterimol/L: 15.1174

Surface and Volume Properties
Accessible surface: 550.337	Positive charged surface: 329.067	Negative charged surface: 221.271	Volume: 293.125
Hydrophobic surface: 408.941	Hydrophilic surface: 141.396

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01270668
ENAMINE-ZINC02643810