MMsINC Database Search


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MMsINC code: MMs00537668

Type: Neutral
Formula: C₁₅H₁₇F₆NO₂

SMILES:

FC(F)(F)C(C(=O)Nc1ccc(OCCCC)cc1)(C(F)(F)F)C

InChI:

InChI=1/C15H17F6NO2/c1-3-4-9-24-11-7-5-10(6-8-11)22-12(23)13(2,14(16,17)18)15(19,20)21/h5-8H,3-4,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1018 kcal/mol

Physical Properties
Molecular Weight: 357.294 g/mol	logS: -4.80578	SlogP: 5.7747	Reactive groups: 1

Topological Properties
Globularity: 0.0338921	Sterimol/B1: 3.48867	Sterimol/B2: 3.57265	Sterimol/B3: 3.65889
Sterimol/B4: 4.22975	Sterimol/L: 18.3909

Surface and Volume Properties
Accessible surface: 560.793	Positive charged surface: 276.251	Negative charged surface: 284.543	Volume: 286.25
Hydrophobic surface: 336.032	Hydrophilic surface: 224.761

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.