MMsINC Database Search


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MMsINC code: MMs01508934

Type: Neutral
Formula: C₁₆H₁₁F₄NO₂

SMILES:

Fc1ccccc1\C=C\C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C16H11F4NO2/c17-14-4-2-1-3-11(14)5-10-15(22)21-12-6-8-13(9-7-12)23-16(18,19)20/h1-10H,(H,21,22)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.609 kcal/mol

Physical Properties
Molecular Weight: 325.261 g/mol	logS: -5.345	SlogP: 4.7961	Reactive groups: 0

Topological Properties
Globularity: 0.0122307	Sterimol/B1: 2.51216	Sterimol/B2: 2.6221	Sterimol/B3: 3.36539
Sterimol/B4: 5.43013	Sterimol/L: 18.9435

Surface and Volume Properties
Accessible surface: 530.884	Positive charged surface: 216.966	Negative charged surface: 313.919	Volume: 267.375
Hydrophobic surface: 369.569	Hydrophilic surface: 161.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.