MMsINC Database Search


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MMsINC code: MMs03361173

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₂

SMILES:

FC(F)(F)C(O)(c1cc(ccc1O)CC)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15F3N2O2/c1-2-10-7-8-14(23)11(9-10)16(24,17(18,19)20)15-21-12-5-3-4-6-13(12)22-15/h3-9,23-24H,2H2,1H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6494 kcal/mol

Physical Properties
Molecular Weight: 336.313 g/mol	logS: -4.8855	SlogP: 4.36047	Reactive groups: 0

Topological Properties
Globularity: 0.114906	Sterimol/B1: 2.96819	Sterimol/B2: 4.43324	Sterimol/B3: 4.79376
Sterimol/B4: 4.83074	Sterimol/L: 15.8768

Surface and Volume Properties
Accessible surface: 527.297	Positive charged surface: 274.54	Negative charged surface: 252.757	Volume: 286.625
Hydrophobic surface: 350.273	Hydrophilic surface: 177.024

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.