MMsINC Database Search


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MMsINC code: MMs00455397

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂

SMILES:

Fc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C18H17F3N2O2/c1-10(2)16(23-17(24)12-5-3-4-6-13(12)19)18(25)22-11-7-8-14(20)15(21)9-11/h3-10,16H,1-2H3,(H,22,25)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9937 kcal/mol

Physical Properties
Molecular Weight: 350.34 g/mol	logS: -5.14313	SlogP: 3.497	Reactive groups: 0

Topological Properties
Globularity: 0.0743463	Sterimol/B1: 2.31649	Sterimol/B2: 3.62102	Sterimol/B3: 3.91614
Sterimol/B4: 8.02035	Sterimol/L: 16.8985

Surface and Volume Properties
Accessible surface: 573.579	Positive charged surface: 297.965	Negative charged surface: 275.614	Volume: 307.375
Hydrophobic surface: 486.131	Hydrophilic surface: 87.448

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.