MMsINC Database Search


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MMsINC code: MMs01215967

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O₃

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)\N=C(/OCCOC)\NC(CC)C

InChI:

InChI=1/C16H21F3N2O3/c1-4-11(2)20-15(24-10-9-23-3)21-14(22)12-5-7-13(8-6-12)16(17,18)19/h5-8,11H,4,9-10H2,1-3H3,(H,20,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.353 kcal/mol

Physical Properties
Molecular Weight: 346.349 g/mol	logS: -4.14529	SlogP: 3.5642	Reactive groups: 0

Topological Properties
Globularity: 0.129765	Sterimol/B1: 2.17346	Sterimol/B2: 2.54363	Sterimol/B3: 6.15493
Sterimol/B4: 8.36323	Sterimol/L: 15.8597

Surface and Volume Properties
Accessible surface: 617.824	Positive charged surface: 375.68	Negative charged surface: 242.144	Volume: 315.25
Hydrophobic surface: 422.399	Hydrophilic surface: 195.425

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.