MMsINC Database Search


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MMsINC code: MMs02684261

Type: Neutral
Formula: C₁₄H₁₆F₃NO

SMILES:

FC(F)(F)c1cc(NC(=O)C2CCCCC2)ccc1

InChI:

InChI=1/C14H16F3NO/c15-14(16,17)11-7-4-8-12(9-11)18-13(19)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.838 kcal/mol

Physical Properties
Molecular Weight: 271.282 g/mol	logS: -4.49804	SlogP: 4.5357	Reactive groups: 0

Topological Properties
Globularity: 0.0738889	Sterimol/B1: 2.70289	Sterimol/B2: 3.22725	Sterimol/B3: 3.91796
Sterimol/B4: 6.08031	Sterimol/L: 14.1821

Surface and Volume Properties
Accessible surface: 475.665	Positive charged surface: 264.221	Negative charged surface: 211.444	Volume: 241.25
Hydrophobic surface: 341.89	Hydrophilic surface: 133.775

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.