MMsINC Database Search


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MMsINC code: MMs01428313

Type: Neutral
Formula: C₁₆H₁₁F₄NO

SMILES:

Fc1ccccc1NC(=O)\C=C\c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H11F4NO/c17-13-6-1-2-7-14(13)21-15(22)9-8-11-4-3-5-12(10-11)16(18,19)20/h1-10H,(H,21,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6414 kcal/mol

Physical Properties
Molecular Weight: 309.262 g/mol	logS: -5.21222	SlogP: 4.8079	Reactive groups: 0

Topological Properties
Globularity: 0.00991381	Sterimol/B1: 2.097	Sterimol/B2: 2.50251	Sterimol/B3: 3.38728
Sterimol/B4: 5.88357	Sterimol/L: 17.454

Surface and Volume Properties
Accessible surface: 513.436	Positive charged surface: 207.295	Negative charged surface: 306.141	Volume: 258.5
Hydrophobic surface: 368.007	Hydrophilic surface: 145.429

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.