MMsINC Database Search


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MMsINC code: MMs02270818

Type: Neutral
Formula: C₁₁H₉F₆NO₂

SMILES:

FC(F)(F)C(O)(CC(=O)c1ccc(N)cc1)C(F)(F)F

InChI:

InChI=1/C11H9F6NO2/c12-10(13,14)9(20,11(15,16)17)5-8(19)6-1-3-7(18)4-2-6/h1-4,20H,5,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3637 kcal/mol

Physical Properties
Molecular Weight: 301.186 g/mol	logS: -3.25603	SlogP: 3.5371	Reactive groups: 0

Topological Properties
Globularity: 0.0598552	Sterimol/B1: 2.50224	Sterimol/B2: 2.89315	Sterimol/B3: 3.87341
Sterimol/B4: 5.12546	Sterimol/L: 13.6616

Surface and Volume Properties
Accessible surface: 430.739	Positive charged surface: 170.021	Negative charged surface: 260.718	Volume: 214.125
Hydrophobic surface: 157.691	Hydrophilic surface: 273.048

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

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.