MMsINC Database Search


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MMsINC code: MMs03862974

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₂

SMILES:

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

InChI:

InChI=1/C17H17F3N2O2/c1-11(15(23)12-6-3-2-4-7-12)21-16(24)22-14-9-5-8-13(10-14)17(18,19)20/h2-11,15,23H,1H3,(H2,21,22,24)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2407 kcal/mol

Physical Properties
Molecular Weight: 338.329 g/mol	logS: -4.37731	SlogP: 4.356	Reactive groups: 0

Topological Properties
Globularity: 0.180858	Sterimol/B1: 2.03526	Sterimol/B2: 3.29448	Sterimol/B3: 5.25546
Sterimol/B4: 8.5557	Sterimol/L: 13.3881

Surface and Volume Properties
Accessible surface: 562.694	Positive charged surface: 272.877	Negative charged surface: 289.817	Volume: 297.25
Hydrophobic surface: 367.771	Hydrophilic surface: 194.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.