MMsINC Database Search


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MMsINC code: MMs01230877

Type: Neutral
Formula: C₁₅H₁₂F₃NO

SMILES:

FC(F)(F)c1ccccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C15H12F3NO/c16-15(17,18)13-9-5-4-8-12(13)14(20)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7677 kcal/mol

Physical Properties
Molecular Weight: 279.261 g/mol	logS: -4.35546	SlogP: 4.2133	Reactive groups: 0

Topological Properties
Globularity: 0.0712471	Sterimol/B1: 3.61695	Sterimol/B2: 3.62204	Sterimol/B3: 4.16412
Sterimol/B4: 4.66656	Sterimol/L: 14.4959

Surface and Volume Properties
Accessible surface: 486.939	Positive charged surface: 227.075	Negative charged surface: 259.864	Volume: 244.875
Hydrophobic surface: 367.11	Hydrophilic surface: 119.829

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.