MMsINC Database Search


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MMsINC code: MMs01111661

Type: Neutral
Formula: C₁₆H₁₈F₄N₂O₄

SMILES:

Fc1ccc(cc1)C(NC(=O)N1CCOCC1)(C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C16H18F4N2O4/c1-2-26-13(23)15(16(18,19)20,11-3-5-12(17)6-4-11)21-14(24)22-7-9-25-10-8-22/h3-6H,2,7-10H2,1H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8926 kcal/mol

Physical Properties
Molecular Weight: 378.322 g/mol	logS: -3.67107	SlogP: 2.9196	Reactive groups: 1

Topological Properties
Globularity: 0.302729	Sterimol/B1: 2.57339	Sterimol/B2: 3.30847	Sterimol/B3: 5.95049
Sterimol/B4: 8.59227	Sterimol/L: 13.0169

Surface and Volume Properties
Accessible surface: 550.364	Positive charged surface: 332.45	Negative charged surface: 217.914	Volume: 306.625
Hydrophobic surface: 408.619	Hydrophilic surface: 141.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.