MMsINC Database Search


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MMsINC code: MMs02236587

Type: Neutral
Formula: C₆H₁₀F₃NO₂

SMILES:

FC(F)(F)C(C(N)C(O)=O)CC

InChI:

InChI=1/C6H10F3NO2/c1-2-3(6(7,8)9)4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7424 kcal/mol

Physical Properties
Molecular Weight: 185.145 g/mol	logS: -1.27949	SlogP: 1.4067	Reactive groups: 0

Topological Properties
Globularity: 0.287917	Sterimol/B1: 2.90752	Sterimol/B2: 2.91816	Sterimol/B3: 3.67585
Sterimol/B4: 4.10858	Sterimol/L: 9.75973

Surface and Volume Properties
Accessible surface: 328.441	Positive charged surface: 185.947	Negative charged surface: 142.494	Volume: 145
Hydrophobic surface: 108.78	Hydrophilic surface: 219.661

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02236588
NCID-ZINC01578609