MMsINC Database Search


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MMsINC code: MMs00053863

Type: Neutral
Formula: C₆H₇F₆NO₂

SMILES:

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

InChI:

InChI=1/C6H7F6NO2/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15/h2-3H,1,13H2,(H,14,15)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6215 kcal/mol

Physical Properties
Molecular Weight: 239.115 g/mol	logS: -1.72182	SlogP: 2.369	Reactive groups: 0

Topological Properties
Globularity: 0.280572	Sterimol/B1: 2.97077	Sterimol/B2: 3.28591	Sterimol/B3: 4.09185
Sterimol/B4: 4.20539	Sterimol/L: 10.0994

Surface and Volume Properties
Accessible surface: 347.581	Positive charged surface: 126.336	Negative charged surface: 221.244	Volume: 153.75
Hydrophobic surface: 36.0765	Hydrophilic surface: 311.5045

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: no related molecules available.