MMsINC Database Search


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MMsINC code: MMs00591631

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)COc1cc(ccc1)CC

InChI:

InChI=1/C17H16F3NO2/c1-2-12-6-5-7-13(10-12)23-11-16(22)21-15-9-4-3-8-14(15)17(18,19)20/h3-10H,2,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8288 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -5.47738	SlogP: 4.59677	Reactive groups: 0

Topological Properties
Globularity: 0.0282533	Sterimol/B1: 2.09686	Sterimol/B2: 3.61932	Sterimol/B3: 3.98929
Sterimol/B4: 5.70733	Sterimol/L: 17.2156

Surface and Volume Properties
Accessible surface: 562.714	Positive charged surface: 283.697	Negative charged surface: 279.017	Volume: 287.125
Hydrophobic surface: 404.699	Hydrophilic surface: 158.015

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.