MMsINC Database Search


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MMsINC code: MMs00496708

Type: Neutral
Formula: C₁₆H₁₄F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H14F3NO/c17-16(18,19)14-8-6-13(7-9-14)15(21)20-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1623 kcal/mol

Physical Properties
Molecular Weight: 293.288 g/mol	logS: -4.41693	SlogP: 3.98937	Reactive groups: 0

Topological Properties
Globularity: 0.0433399	Sterimol/B1: 3.61709	Sterimol/B2: 3.61958	Sterimol/B3: 3.84998
Sterimol/B4: 3.89013	Sterimol/L: 17.6876

Surface and Volume Properties
Accessible surface: 530.747	Positive charged surface: 245.581	Negative charged surface: 285.166	Volume: 261.25
Hydrophobic surface: 382.818	Hydrophilic surface: 147.929

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.