MMsINC Database Search


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MMsINC code: MMs03229189

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

FC(F)(F)C(=O)N(C(Cc1ccccc1)C)C

InChI:

InChI=1/C12H14F3NO/c1-9(8-10-6-4-3-5-7-10)16(2)11(17)12(13,14)15/h3-7,9H,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2023 kcal/mol

Physical Properties
Molecular Weight: 245.244 g/mol	logS: -2.89669	SlogP: 3.05817	Reactive groups: 0

Topological Properties
Globularity: 0.237519	Sterimol/B1: 2.51891	Sterimol/B2: 3.59265	Sterimol/B3: 3.63818
Sterimol/B4: 6.92786	Sterimol/L: 10.4705

Surface and Volume Properties
Accessible surface: 416.052	Positive charged surface: 208.885	Negative charged surface: 207.166	Volume: 217.625
Hydrophobic surface: 279.395	Hydrophilic surface: 136.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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.