MMsINC Database Search


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MMsINC code: MMs03286497

Type: Neutral
Formula: C₁₃H₁₆F₃NO

SMILES:

FC(F)(F)c1ccccc1NC(=O)CC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6642 kcal/mol

Physical Properties
Molecular Weight: 259.271 g/mol	logS: -4.39831	SlogP: 4.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0759993	Sterimol/B1: 2.5542	Sterimol/B2: 3.37589	Sterimol/B3: 4.30806
Sterimol/B4: 5.47449	Sterimol/L: 13.2656

Surface and Volume Properties
Accessible surface: 459.763	Positive charged surface: 234.994	Negative charged surface: 224.769	Volume: 235.75
Hydrophobic surface: 296.795	Hydrophilic surface: 162.968

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.