MMsINC Database Search


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MMsINC code: MMs01398794

Type: Neutral
Formula: C₁₄H₁₈F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NC(CC(C)C)C

InChI:

InChI=1/C14H18F3NO/c1-9(2)8-10(3)18-13(19)11-4-6-12(7-5-11)14(15,16)17/h4-7,9-10H,8H2,1-3H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4246 kcal/mol

Physical Properties
Molecular Weight: 273.298 g/mol	logS: -4.47419	SlogP: 4.1813	Reactive groups: 0

Topological Properties
Globularity: 0.106267	Sterimol/B1: 2.33588	Sterimol/B2: 3.40723	Sterimol/B3: 4.07051
Sterimol/B4: 6.84836	Sterimol/L: 14.2514

Surface and Volume Properties
Accessible surface: 500.372	Positive charged surface: 254.163	Negative charged surface: 246.208	Volume: 255.125
Hydrophobic surface: 309.281	Hydrophilic surface: 191.091

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.