MMsINC Database Search


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MMsINC code: MMs00909952

Type: Neutral
Formula: C₁₃H₁₃F₆NO

SMILES:

FC(F)(F)C(CC)(C(=O)Nc1ccccc1C)C(F)(F)F

InChI:

InChI=1/C13H13F6NO/c1-3-11(12(14,15)16,13(17,18)19)10(21)20-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2732 kcal/mol

Physical Properties
Molecular Weight: 313.241 g/mol	logS: -4.38689	SlogP: 5.29432	Reactive groups: 1

Topological Properties
Globularity: 0.14567	Sterimol/B1: 2.15961	Sterimol/B2: 3.15933	Sterimol/B3: 5.5402
Sterimol/B4: 5.57467	Sterimol/L: 12.2848

Surface and Volume Properties
Accessible surface: 450.555	Positive charged surface: 192.553	Negative charged surface: 258.002	Volume: 243.375
Hydrophobic surface: 277.904	Hydrophilic surface: 172.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.