MMsINC Database Search


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MMsINC code: MMs02136467

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CCC(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2268 kcal/mol

Physical Properties
Molecular Weight: 324.302 g/mol	logS: -4.0292	SlogP: 3.58812	Reactive groups: 0

Topological Properties
Globularity: 0.0407861	Sterimol/B1: 2.97869	Sterimol/B2: 3.52986	Sterimol/B3: 3.55298
Sterimol/B4: 4.72046	Sterimol/L: 17.3839

Surface and Volume Properties
Accessible surface: 557.858	Positive charged surface: 274.072	Negative charged surface: 283.785	Volume: 281.875
Hydrophobic surface: 375.952	Hydrophilic surface: 181.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.