MMsINC Database Search


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MMsINC code: MMs00286429

Type: Neutral
Formula: C₁₃H₁₃F₆NO

SMILES:

FC(F)(F)C(CC)(C(=O)Nc1cc(ccc1)C)C(F)(F)F

InChI:

InChI=1/C13H13F6NO/c1-3-11(12(14,15)16,13(17,18)19)10(21)20-9-6-4-5-8(2)7-9/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)=26.2362 kcal/mol

Physical Properties
Molecular Weight: 313.241 g/mol	logS: -4.70034	SlogP: 5.29432	Reactive groups: 1

Topological Properties
Globularity: 0.124965	Sterimol/B1: 2.04268	Sterimol/B2: 3.37431	Sterimol/B3: 5.11945
Sterimol/B4: 5.65188	Sterimol/L: 12.9843

Surface and Volume Properties
Accessible surface: 462.847	Positive charged surface: 200.369	Negative charged surface: 262.478	Volume: 242.375
Hydrophobic surface: 282.572	Hydrophilic surface: 180.275

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.