MMsINC Database Search


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MMsINC code: MMs03443554

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C16H14F3NO2/c1-11(22-12-7-3-2-4-8-12)15(21)20-14-10-6-5-9-13(14)16(17,18)19/h2-11H,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3486 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.81545	SlogP: 4.4229	Reactive groups: 0

Topological Properties
Globularity: 0.0615524	Sterimol/B1: 2.18383	Sterimol/B2: 3.70525	Sterimol/B3: 4.96351
Sterimol/B4: 5.12382	Sterimol/L: 15.9598

Surface and Volume Properties
Accessible surface: 523.582	Positive charged surface: 242.218	Negative charged surface: 281.363	Volume: 270.375
Hydrophobic surface: 379.663	Hydrophilic surface: 143.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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.