MMsINC Database Search


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MMsINC code: MMs02362991

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2cc(ccc2)C(O)C)ccc1

InChI:

InChI=1/C16H15F3N2O2/c1-10(22)11-4-2-6-13(8-11)20-15(23)21-14-7-3-5-12(9-14)16(17,18)19/h2-10,22H,1H3,(H2,20,21,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4557 kcal/mol

Physical Properties
Molecular Weight: 324.302 g/mol	logS: -4.40683	SlogP: 4.8097	Reactive groups: 0

Topological Properties
Globularity: 0.0574625	Sterimol/B1: 2.4685	Sterimol/B2: 3.54773	Sterimol/B3: 4.04687
Sterimol/B4: 7.32129	Sterimol/L: 15.8444

Surface and Volume Properties
Accessible surface: 546.405	Positive charged surface: 272.422	Negative charged surface: 273.983	Volume: 279.375
Hydrophobic surface: 319.276	Hydrophilic surface: 227.129

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.