MMsINC Database Search


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MMsINC code: MMs01433043

Type: Neutral
Formula: C₁₆H₁₃F₄NO

SMILES:

Fc1ccc(cc1)C(NC(=O)c1ccccc1C(F)(F)F)C

InChI:

InChI=1/C16H13F4NO/c1-10(11-6-8-12(17)9-7-11)21-15(22)13-4-2-3-5-14(13)16(18,19)20/h2-10H,1H3,(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3994 kcal/mol

Physical Properties
Molecular Weight: 311.278 g/mol	logS: -4.97765	SlogP: 4.7425	Reactive groups: 0

Topological Properties
Globularity: 0.0749618	Sterimol/B1: 2.22249	Sterimol/B2: 2.32751	Sterimol/B3: 4.92488
Sterimol/B4: 6.61983	Sterimol/L: 14.5234

Surface and Volume Properties
Accessible surface: 508.493	Positive charged surface: 220.731	Negative charged surface: 287.762	Volume: 264.375
Hydrophobic surface: 382.4	Hydrophilic surface: 126.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.