MMsINC Database Search


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MMsINC code: MMs01085331

Type: Neutral
Formula: C₁₂H₁₁F₆NO

SMILES:

FC(F)(F)C(C(=O)NC(C)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C12H11F6NO/c1-7(8-5-3-2-4-6-8)19-10(20)9(11(13,14)15)12(16,17)18/h2-7,9H,1H3,(H,19,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.78986 kcal/mol

Physical Properties
Molecular Weight: 299.214 g/mol	logS: -3.78068	SlogP: 4.5399	Reactive groups: 1

Topological Properties
Globularity: 0.120001	Sterimol/B1: 2.1359	Sterimol/B2: 2.47304	Sterimol/B3: 4.3163
Sterimol/B4: 6.32598	Sterimol/L: 13.4081

Surface and Volume Properties
Accessible surface: 455.745	Positive charged surface: 176.039	Negative charged surface: 279.706	Volume: 228.125
Hydrophobic surface: 244.639	Hydrophilic surface: 211.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.