MMsINC Database Search


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MMsINC code: MMs00050929

Type: Neutral
Formula: C₁₃H₁₆F₃NO

SMILES:

FC(F)(F)c1cc(NC(=O)C(CCC)C)ccc1

InChI:

InChI=1/C13H16F3NO/c1-3-5-9(2)12(18)17-11-7-4-6-10(8-11)13(14,15)16/h4,6-9H,3,5H2,1-2H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5763 kcal/mol

Physical Properties
Molecular Weight: 259.271 g/mol	logS: -4.08486	SlogP: 4.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0595836	Sterimol/B1: 2.79637	Sterimol/B2: 3.70177	Sterimol/B3: 4.22413
Sterimol/B4: 4.40585	Sterimol/L: 15.8391

Surface and Volume Properties
Accessible surface: 481.835	Positive charged surface: 254.933	Negative charged surface: 226.901	Volume: 237.125
Hydrophobic surface: 302.063	Hydrophilic surface: 179.772

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.