MMsINC Database Search


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MMsINC code: MMs02142075

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)NCC(O)c2ccccc2)ccc1

InChI:

InChI=1/C16H15F3N2O2/c17-16(18,19)12-7-4-8-13(9-12)21-15(23)20-10-14(22)11-5-2-1-3-6-11/h1-9,14,22H,10H2,(H2,20,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2391 kcal/mol

Physical Properties
Molecular Weight: 324.302 g/mol	logS: -4.0501	SlogP: 3.9675	Reactive groups: 0

Topological Properties
Globularity: 0.0491229	Sterimol/B1: 2.79564	Sterimol/B2: 3.97851	Sterimol/B3: 4.10112
Sterimol/B4: 4.93055	Sterimol/L: 18.1383

Surface and Volume Properties
Accessible surface: 558.431	Positive charged surface: 268.425	Negative charged surface: 290.006	Volume: 280.25
Hydrophobic surface: 349.531	Hydrophilic surface: 208.9

Pharmacophoric Properties
Hydrogen bond donors: 3	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.