MMsINC Database Search


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MMsINC code: MMs02328817

Type: Neutral
Formula: C₁₁H₁₃F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)CC(NC(=O)N)C

InChI:

InChI=1/C11H13F3N2O/c1-7(16-10(15)17)5-8-3-2-4-9(6-8)11(12,13)14/h2-4,6-7H,5H2,1H3,(H3,15,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3698 kcal/mol

Physical Properties
Molecular Weight: 246.232 g/mol	logS: -2.92345	SlogP: 2.61617	Reactive groups: 0

Topological Properties
Globularity: 0.180037	Sterimol/B1: 2.51682	Sterimol/B2: 3.38893	Sterimol/B3: 3.96783
Sterimol/B4: 6.18165	Sterimol/L: 11.4684

Surface and Volume Properties
Accessible surface: 438.779	Positive charged surface: 218.942	Negative charged surface: 219.837	Volume: 212.75
Hydrophobic surface: 203.65	Hydrophilic surface: 235.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.