MMsINC Database Search


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MMsINC code: MMs02107637

Type: Ionized
Formula: C₁₇H₁₆F₃N₂O₂-

SMILES:

FC(F)(F)C([O-])CN(Cc1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H16F3N2O2/c18-17(19,20)15(23)12-22(11-13-7-3-1-4-8-13)16(24)21-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,24)/q-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2041 kcal/mol

Physical Properties
Molecular Weight: 337.321 g/mol	logS: -4.04207	SlogP: 4.7684	Reactive groups: 0

Topological Properties
Globularity: 0.0684502	Sterimol/B1: 2.097	Sterimol/B2: 3.24505	Sterimol/B3: 4.70892
Sterimol/B4: 8.13987	Sterimol/L: 15.1769

Surface and Volume Properties
Accessible surface: 543.867	Positive charged surface: 256.508	Negative charged surface: 287.359	Volume: 299.5
Hydrophobic surface: 408.915	Hydrophilic surface: 134.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	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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Parent related molecule:

MMs02107636
KEYORGANICS-ZINC01402810