MMsINC Database Search


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MMsINC code: MMs03732620

Type: Neutral
Formula: C₅H₆F₃NO₃

SMILES:

FC(F)(F)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C5H6F3NO3/c1-2(3(10)11)9-4(12)5(6,7)8/h2H,1H3,(H,9,12)(H,10,11)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1712 kcal/mol

Physical Properties
Molecular Weight: 185.101 g/mol	logS: -1.16915	SlogP: 0.5579	Reactive groups: 0

Topological Properties
Globularity: 0.113289	Sterimol/B1: 2.25098	Sterimol/B2: 2.55392	Sterimol/B3: 3.44416
Sterimol/B4: 5.12748	Sterimol/L: 10.5445

Surface and Volume Properties
Accessible surface: 329.642	Positive charged surface: 133.299	Negative charged surface: 196.343	Volume: 131.25
Hydrophobic surface: 62.6987	Hydrophilic surface: 266.9433

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03732621
PUBCHEM-ZINC06442633