MMsINC Database Search


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MMsINC code: MMs01708374

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)Cc1ccccc1OC

InChI:

InChI=1/C17H16F3NO2/c1-23-15-8-3-2-6-13(15)10-16(22)21-11-12-5-4-7-14(9-12)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7567 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -4.46731	SlogP: 4.15077	Reactive groups: 0

Topological Properties
Globularity: 0.0349659	Sterimol/B1: 2.44844	Sterimol/B2: 2.98648	Sterimol/B3: 3.40064
Sterimol/B4: 7.41442	Sterimol/L: 16.8131

Surface and Volume Properties
Accessible surface: 568.786	Positive charged surface: 317.66	Negative charged surface: 251.127	Volume: 288.375
Hydrophobic surface: 418.198	Hydrophilic surface: 150.588

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.