MMsINC Database Search


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MMsINC code: MMs00608674

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

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

InChI:

InChI=1/C16H14F3NO2/c1-11-5-4-6-12(9-11)22-10-15(21)20-14-8-3-2-7-13(14)16(17,18)19/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7946 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.96216	SlogP: 4.34282	Reactive groups: 0

Topological Properties
Globularity: 0.0160994	Sterimol/B1: 2.67402	Sterimol/B2: 3.05617	Sterimol/B3: 3.36515
Sterimol/B4: 5.62019	Sterimol/L: 16.7732

Surface and Volume Properties
Accessible surface: 533.717	Positive charged surface: 256.302	Negative charged surface: 277.415	Volume: 269.375
Hydrophobic surface: 399.468	Hydrophilic surface: 134.249

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.