MMsINC Database Search


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MMsINC code: MMs03079907

Type: Neutral
Formula: C₁₂H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)C(C(O)C)C#N)cc1

InChI:

InChI=1/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.251 kcal/mol

Physical Properties
Molecular Weight: 272.226 g/mol	logS: -2.90204	SlogP: 2.47598	Reactive groups: 0

Topological Properties
Globularity: 0.0502132	Sterimol/B1: 2.51565	Sterimol/B2: 3.45339	Sterimol/B3: 4.20365
Sterimol/B4: 4.83442	Sterimol/L: 14.4673

Surface and Volume Properties
Accessible surface: 460.573	Positive charged surface: 206.25	Negative charged surface: 254.323	Volume: 224.125
Hydrophobic surface: 211.112	Hydrophilic surface: 249.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.