MMsINC Database Search


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MMsINC code: MMs01169447

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₃

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)\N=C(/OCCC)\NCc1occc1

InChI:

InChI=1/C17H17F3N2O3/c1-2-9-25-16(21-11-14-4-3-10-24-14)22-15(23)12-5-7-13(8-6-12)17(18,19)20/h3-8,10H,2,9,11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4963 kcal/mol

Physical Properties
Molecular Weight: 354.328 g/mol	logS: -5.19491	SlogP: 4.5889	Reactive groups: 0

Topological Properties
Globularity: 0.0888936	Sterimol/B1: 2.19674	Sterimol/B2: 3.60298	Sterimol/B3: 4.03295
Sterimol/B4: 12.3366	Sterimol/L: 14.2597

Surface and Volume Properties
Accessible surface: 623.845	Positive charged surface: 311.926	Negative charged surface: 311.919	Volume: 310.75
Hydrophobic surface: 428.115	Hydrophilic surface: 195.73

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.