MMsINC Database Search


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MMsINC code: MMs03321971

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccccc1C(=O)NC(CO)c1ccccc1

InChI:

InChI=1/C16H14F3NO2/c17-16(18,19)13-9-5-4-8-12(13)15(22)20-14(10-21)11-6-2-1-3-7-11/h1-9,14,21H,10H2,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0083 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.15292	SlogP: 3.5758	Reactive groups: 0

Topological Properties
Globularity: 0.106019	Sterimol/B1: 2.7154	Sterimol/B2: 3.62739	Sterimol/B3: 5.3274
Sterimol/B4: 5.41882	Sterimol/L: 14.2633

Surface and Volume Properties
Accessible surface: 515.554	Positive charged surface: 256.557	Negative charged surface: 258.997	Volume: 266.5
Hydrophobic surface: 370.236	Hydrophilic surface: 145.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.