MMsINC Database Search


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MMsINC code: MMs00537300

Type: Neutral
Formula: C₇H₆F₇NO₃

SMILES:

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

InChI:

InChI=1/C7H6F7NO3/c1-2(3(16)17)15-4(18)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,18)(H,16,17)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2834 kcal/mol

Physical Properties
Molecular Weight: 285.115 g/mol	logS: -2.57583	SlogP: 2.6683	Reactive groups: 1

Topological Properties
Globularity: 0.0809223	Sterimol/B1: 2.29488	Sterimol/B2: 2.70998	Sterimol/B3: 3.59389
Sterimol/B4: 5.14229	Sterimol/L: 12.8836

Surface and Volume Properties
Accessible surface: 400.55	Positive charged surface: 125.935	Negative charged surface: 274.614	Volume: 178.875
Hydrophobic surface: 62.1577	Hydrophilic surface: 338.3923

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

MMs00537301
CHEMBLOCK-ZINC03159387