MMsINC Database Search


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MMsINC code: MMs00043256

Type: Neutral
Formula: C₁₃H₁₃F₆NO

SMILES:

FC(F)(F)c1cc(cc(NC(=O)C(C)(C)C)c1)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2362 kcal/mol

Physical Properties
Molecular Weight: 313.241 g/mol	logS: -4.31274	SlogP: 5.3318	Reactive groups: 0

Topological Properties
Globularity: 0.0784471	Sterimol/B1: 2.55113	Sterimol/B2: 3.85291	Sterimol/B3: 4.23041
Sterimol/B4: 5.79779	Sterimol/L: 12.9882

Surface and Volume Properties
Accessible surface: 493.948	Positive charged surface: 186.155	Negative charged surface: 307.793	Volume: 244.75
Hydrophobic surface: 211.56	Hydrophilic surface: 282.388

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.