MMsINC Database Search


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MMsINC code: MMs02121697

Type: Neutral
Formula: C₁₆H₁₀F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)Nc1ccc(cc1)C#C

InChI:

InChI=1/C16H10F3NO/c1-2-11-6-8-14(9-7-11)20-15(21)12-4-3-5-13(10-12)16(17,18)19/h1,3-10H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5435 kcal/mol

Physical Properties
Molecular Weight: 289.256 g/mol	logS: -5.30363	SlogP: 4.25051	Reactive groups: 0

Topological Properties
Globularity: 0.0158973	Sterimol/B1: 2.86855	Sterimol/B2: 2.90293	Sterimol/B3: 3.17636
Sterimol/B4: 5.15174	Sterimol/L: 17.568

Surface and Volume Properties
Accessible surface: 511.049	Positive charged surface: 187.997	Negative charged surface: 323.052	Volume: 253.375
Hydrophobic surface: 372.116	Hydrophilic surface: 138.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.