MMsINC Database Search


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MMsINC code: MMs03253600

Type: Neutral
Formula: C₁₃H₁₆F₃NO

SMILES:

FC(F)(F)c1ccccc1CNC(=O)C(C)(C)C

InChI:

InChI=1/C13H16F3NO/c1-12(2,3)11(18)17-8-9-6-4-5-7-10(9)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)=44.6232 kcal/mol

Physical Properties
Molecular Weight: 259.271 g/mol	logS: -3.20023	SlogP: 3.9456	Reactive groups: 0

Topological Properties
Globularity: 0.130647	Sterimol/B1: 3.16476	Sterimol/B2: 3.87885	Sterimol/B3: 4.01269
Sterimol/B4: 4.67463	Sterimol/L: 13.2827

Surface and Volume Properties
Accessible surface: 454.518	Positive charged surface: 234.828	Negative charged surface: 219.69	Volume: 236.5
Hydrophobic surface: 297.813	Hydrophilic surface: 156.705

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.